N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 376829
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)C1)CCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c1-32-23-10-8-21(9-11-23)26(14-3-4-15-26)19-28-25(31)20-7-12-24(30)29(18-20)17-13-22-6-2-5-16-27-22/h2,5-6,8-11,16,20H,3-4,7,12-15,17-19H2,1H3,(H,28,31)
• InChIKey: XEEYWVRMLMELDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.46192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6891813
• LogD (pH = 7.4): 2.73257
• Log P: 2.7331543
• 摩尔折射率: 123.2936 cm^3
• 极化性: 48.27916 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7