1-(1-phenylcyclohexanecarbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 331096
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)N1CCC(=O)N(Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccnc1)C(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-22-11-15-26(16-17-27(22)19-20-8-7-14-25-18-20)23(29)24(12-5-2-6-13-24)21-9-3-1-4-10-21/h1,3-4,7-10,14,18H,2,5-6,11-13,15-17,19H2
• InChIKey: UWAZTZCGYPJJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylcyclohexanecarbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-phenylcyclohexanecarbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(1-phenylcyclohexyl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8387914
• LogD (pH = 7.4): 2.9100559
• Log P: 2.9110656
• Molar Refractivity: 112.9438 cm^3
• Polarizability: 43.91839 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -2.81
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4