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5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
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ChemBase ID:
340300
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Molecular Formular:
C27H34N4O3S
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Molecular Mass:
494.64886
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Monoisotopic Mass:
494.23516197
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SMILES and InChIs
SMILES:
N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)CCC2CCCC2)CC1)CCc1sccc1
Canonical SMILES:
O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)CCC1CCCC1
InChI:
InChI=1S/C27H34N4O3S/c32-24(11-10-20-6-1-2-7-20)30-16-12-21(13-17-30)27(23-9-3-4-15-28-23)25(33)31(26(34)29-27)18-14-22-8-5-19-35-22/h3-5,8-9,15,19-21H,1-2,6-7,10-14,16-18H2,(H,29,34)
InChIKey:
JVTNGQJQNPYMNP-UHFFFAOYSA-N
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Cite this record
CBID:340300 http://www.chembase.cn/molecule-340300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
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IUPAC Traditional name
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5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
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Synonyms
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5-[1-(3-cyclopentylpropanoyl)-4-piperidinyl]-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-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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10.552148
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.8901043
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LogD (pH = 7.4)
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3.8960586
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Log P
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3.8964415
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Molar Refractivity
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134.422 cm3
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Polarizability
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52.280563 Å3
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Polar Surface Area
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82.61 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.58
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LOG S
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-7.03
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Polar Surface Area
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82.61 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent