ethyl 1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 355261
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C27H35N3O4/c1-3-34-27(33)22-12-6-7-14-29(22)26(32)25-23(16-20-9-4-5-10-20)30(19(2)15-24(25)31)18-21-11-8-13-28-17-21/h8,11,13,15,17,20,22H,3-7,9-10,12,14,16,18H2,1-2H3
• InChIKey: XMUYKYVVHZUVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5100205
• LogD (pH = 7.4): 3.517827
• Log P: 3.5179276
• 摩尔折射率: 133.2579 cm^3
• 极化性: 50.460587 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.22
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6