1-cyclohexyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 670717
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N(C(=O)C1CCN(CC1)C1CCCCC1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C22H33N3O/c1-16-9-12-23-20(15-16)21(17-7-8-17)24-22(26)18-10-13-25(14-11-18)19-5-3-2-4-6-19/h9,12,15,17-19,21H,2-8,10-11,13-14H2,1H3,(H,24,26)
• InChIKey: XXJDBHOGNGHCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.737897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02906613
• LogD (pH = 7.4): 0.9302773
• Log P: 3.5735116
• 摩尔折射率: 104.7651 cm^3
• 极化性: 41.210247 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5