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5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
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ChemBase ID:
360061
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Molecular Formular:
C25H28F2N4O3
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Molecular Mass:
470.5116264
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Monoisotopic Mass:
470.21294722
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SMILES and InChIs
SMILES:
N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)CC1OCCC1
Canonical SMILES:
O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1ccc(c(c1)F)F)c1ccccn1
InChI:
InChI=1S/C25H28F2N4O3/c26-20-7-6-17(14-21(20)27)15-30-11-8-18(9-12-30)25(22-5-1-2-10-28-22)23(32)31(24(33)29-25)16-19-4-3-13-34-19/h1-2,5-7,10,14,18-19H,3-4,8-9,11-13,15-16H2,(H,29,33)
InChIKey:
TXLUWDGOTVSGTD-UHFFFAOYSA-N
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Cite this record
CBID:360061 http://www.chembase.cn/molecule-360061.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
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IUPAC Traditional name
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5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
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Synonyms
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5-[1-(3,4-difluorobenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.253352
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.98288405
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LogD (pH = 7.4)
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2.5741956
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Log P
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2.8698938
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Molar Refractivity
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121.3057 cm3
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Polarizability
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46.652218 Å3
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.59
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LOG S
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-5.27
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent