1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 833240
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-12-2-5-18-4-1-11-24-16-18)20-6-3-13-27(17-20)21-9-14-26(15-10-21)23(29)19-7-8-19/h1,4,11,16,19-21H,2-3,5-10,12-15,17H2,(H,25,28)
• InChIKey: WZSPBDYNQPTHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3-pyridin-3-ylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.586744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3719935
• LogD (pH = 7.4): -1.007757
• Log P: 1.1094483
• 摩尔折射率: 113.8681 cm^3
• 极化性: 44.333763 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7