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

• ChemBase编号: 637416
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H35N3O3/c32-26-24(27(33)29-15-7-2-8-16-29)19-31(23-11-5-6-12-23)20-25(26)28(34)30-17-13-22(14-18-30)21-9-3-1-4-10-21/h1,3-4,9-10,19-20,22-23H,2,5-8,11-18H2
• InChIKey: JBEJTQHEBGTFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(4-phenylpiperidine-1-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(4-phenylpiperidine-1-carbonyl)-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-[(4-phenyl-1-piperidinyl)carbonyl]-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): 3.5883608
• LogD (pH = 7.4): 3.588362
• Log P: 3.588362
• 摩尔折射率: 133.6317 cm^3
• 极化性: 51.069954 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -6.57
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4