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

• ChemBase编号: 423452
• 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(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O3/c33-27-25(28(34)30-15-7-2-8-16-30)20-32(24-11-5-6-12-24)21-26(27)29(35)31-17-13-23(14-18-31)19-22-9-3-1-4-10-22/h1,3-4,9-10,20-21,23-24H,2,5-8,11-19H2
• InChIKey: LXXVVHYBRAVUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 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: 52.836094 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -6.53
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5