1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 479983
• 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)NCc3ncc(cc3)CC)CCC2)CC1)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H34N4O2/c1-2-17-5-8-20(24-14-17)15-25-22(28)19-4-3-11-27(16-19)21-9-12-26(13-10-21)23(29)18-6-7-18/h5,8,14,18-19,21H,2-4,6-7,9-13,15-16H2,1H3,(H,25,28)
• InChIKey: UBPRGRHDZGRIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-ethylpyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0031266
• LogD (pH = 7.4): -0.67203116
• Log P: 1.4156803
• 摩尔折射率: 113.6321 cm^3
• 极化性: 44.255276 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.25
• LOG S: -1.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6