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

• ChemBase编号: 571969
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C26H34N4O4/c1-3-34-26(33)29-13-11-28(12-14-29)25(32)24-22(16-20-7-4-5-8-20)30(19(2)15-23(24)31)18-21-9-6-10-27-17-21/h6,9-10,15,17,20H,3-5,7-8,11-14,16,18H2,1-2H3
• InChIKey: VZAHNQZXSISZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.517126
• LogD (pH = 7.4): 2.5249321
• Log P: 2.525033
• 摩尔折射率: 132.4618 cm^3
• 极化性: 49.76573 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.94
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5