1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 735162
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H31N5O2/c1-16-5-6-17(14-22)20(24-16)25-11-7-19(8-12-25)26-10-3-4-18(15-26)21(27)23-9-13-28-2/h5-6,18-19H,3-4,7-13,15H2,1-2H3,(H,23,27)
• InChIKey: SLPMPLAUINTROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(3-cyano-6-methylpyridin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.224879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3159702
• LogD (pH = 7.4): -1.025166
• Log P: 1.0711234
• 摩尔折射率: 110.3977 cm^3
• 极化性: 41.925476 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.39
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6