6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 379260
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2ncc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-3-25(2)21(27)15-10-11-19(22-13-15)26-12-6-7-16(14-26)20-23-17-8-4-5-9-18(17)24-20/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,23,24)
• InChIKey: PZESQNUVGFBMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.27812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.351335
• LogD (pH = 7.4): 2.9334226
• Log P: 2.9478078
• 摩尔折射率: 107.257 cm^3
• 极化性: 41.241055 Å^3
• 极化表面积: 65.12 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: 2.06
• LOG S: -3.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4