N-[(6-methylpyridin-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 386025
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C1(C(=O)NCc2nc(ccc2)C)(N2CCCCC2)CCCCC1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H29N3O/c1-16-9-8-10-17(21-16)15-20-18(23)19(11-4-2-5-12-19)22-13-6-3-7-14-22/h8-10H,2-7,11-15H2,1H3,(H,20,23)
• InChIKey: SZIADSNBTWSPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(6-methylpyridin-2-yl)methyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4567173
• LogD (pH = 7.4): 1.2667452
• Log P: 2.6823127
• 摩尔折射率: 92.5126 cm^3
• 极化性: 36.413612 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4