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

• ChemBase编号: 705015
• 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)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H35N3O3/c32-26-24(27(33)29-15-7-2-8-16-29)19-31(23-13-5-6-14-23)20-25(26)28(34)30-17-9-12-22(18-30)21-10-3-1-4-11-21/h1,3-4,10-11,19-20,22-23H,2,5-9,12-18H2
• InChIKey: UKIACWMHMBKWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-phenylpiperidine-1-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(3-phenylpiperidine-1-carbonyl)-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-[(3-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): 3.6663146
• LogD (pH = 7.4): 3.6663158
• Log P: 3.6663158
• 摩尔折射率: 133.5547 cm^3
• 极化性: 51.06979 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: 1.36
• LOG S: -6.82
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4