1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 501599
• 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)NCCCc3ncccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-13-3-7-20-6-1-2-12-24-20)19-5-4-14-27(17-19)21-10-15-26(16-11-21)23(29)18-8-9-18/h1-2,6,12,18-19,21H,3-5,7-11,13-17H2,(H,25,28)
• InChIKey: DDAYNNNIZMDDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3-pyridin-2-ylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.589974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4530005
• LogD (pH = 7.4): -1.1331422
• Log P: 0.9833642
• 摩尔折射率: 113.4443 cm^3
• 极化性: 44.334232 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