1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 510536
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)C2CCCC2)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-16-20-9-3-4-12-24-20)19-8-5-13-27(17-19)21-10-14-26(15-11-21)23(29)18-6-1-2-7-18/h3-4,9,12,18-19,21H,1-2,5-8,10-11,13-17H2,(H,25,28)
• InChIKey: JRFRNRKGBWNRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopentylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0458925
• LogD (pH = 7.4): -0.73117524
• Log P: 1.3468276
• 摩尔折射率: 113.1919 cm^3
• 极化性: 44.332558 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5