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5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
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ChemBase ID:
340288
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Molecular Formular:
C26H36N4O3
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Molecular Mass:
452.58904
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Monoisotopic Mass:
452.27874103
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SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)CC)CC(=C)C
Canonical SMILES:
CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1
InChI:
InChI=1S/C26H36N4O3/c1-4-26(24(32)30(18-19(2)3)25(33)27-26)21-12-16-29(17-13-21)23(31)20-8-10-22(11-9-20)28-14-6-5-7-15-28/h8-11,21H,2,4-7,12-18H2,1,3H3,(H,27,33)
InChIKey:
QESDCPHPFFJAON-UHFFFAOYSA-N
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Cite this record
CBID:340288 http://www.chembase.cn/molecule-340288.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
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IUPAC Traditional name
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5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
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Synonyms
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5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}-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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11.516638
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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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3.427353
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LogD (pH = 7.4)
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3.441974
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Log P
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3.4421968
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Molar Refractivity
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130.1515 cm3
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Polarizability
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49.283604 Å3
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Polar Surface Area
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72.96 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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3
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H Donor
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1
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Log P
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3.62
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LOG S
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-6.41
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Polar Surface Area
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72.96 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent