1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 566675
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1cnccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c1-2-25(16-18-5-3-11-24-15-18)23(29)20-6-4-12-27(17-20)21-9-13-26(14-10-21)22(28)19-7-8-19/h3,5,11,15,19-21H,2,4,6-10,12-14,16-17H2,1H3
• InChIKey: SKHMZNLODQDLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.486664
• LogD (pH = 7.4): -1.1164886
• Log P: 0.9567024
• 摩尔折射率: 114.1574 cm^3
• 极化性: 44.331676 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.73
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6