1-cyclopentyl-3-(4-phenylazepane-1-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 698225
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H37N3O3/c33-27-25(28(34)30-16-7-2-8-17-30)20-32(24-13-5-6-14-24)21-26(27)29(35)31-18-9-12-23(15-19-31)22-10-3-1-4-11-22/h1,3-4,10-11,20-21,23-24H,2,5-9,12-19H2
• InChIKey: DUAYODPVVOHBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(4-phenylazepane-1-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(4-phenylazepane-1-carbonyl)-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-[(4-phenyl-1-azepanyl)carbonyl]-5-(1-piperidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -6.68
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.0329294
• LogD (pH = 7.4): 4.032931
• Log P: 4.032931
• 摩尔折射率: 138.2327 cm^3
• 极化性: 52.911476 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4