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

• ChemBase编号: 475243
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C1(C(=O)N(CCc2ncccc2)C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H34N4O2/c1-25(14-9-20-6-2-3-12-24-20)22(28)19-5-4-13-27(17-19)21-10-15-26(16-11-21)23(29)18-7-8-18/h2-3,6,12,18-19,21H,4-5,7-11,13-17H2,1H3
• InChIKey: UBIMAGXASMWLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-(2-pyridin-2-ylethyl)-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): -2.5224946
• LogD (pH = 7.4): -1.2321342
• Log P: 0.91837907
• 摩尔折射率: 113.586 cm^3
• 极化性: 44.334103 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: 0.96
• LOG S: -1.62
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6