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

• ChemBase编号: 829339
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C22H33N5O2/c1-16-13-17(2)25-21(20(16)14-23)26-10-6-19(7-11-26)27-9-4-5-18(15-27)22(28)24-8-12-29-3/h13,18-19H,4-12,15H2,1-3H3,(H,24,28)
• InChIKey: ZQRGVQPNUFFOCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8303032
• LogD (pH = 7.4): -0.5232763
• Log P: 1.5845447
• 摩尔折射率: 115.4389 cm^3
• 极化性: 43.688057 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: 1.76
• LOG S: -3.88
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6