N-ethyl-N-methyl-6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 647328
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2ncc(C(=O)N(CC)C)cc2)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C22H27N5O/c1-4-26(3)22(28)17-8-9-19(23-14-17)27-12-10-16(11-13-27)21-24-18-7-5-6-15(2)20(18)25-21/h5-9,14,16H,4,10-13H2,1-3H3,(H,24,25)
• InChIKey: QKNLTPYYZYCSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.866333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4381187
• LogD (pH = 7.4): 3.2714274
• Log P: 3.3053217
• 摩尔折射率: 112.4522 cm^3
• 极化性: 43.006493 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: 2.5
• LOG S: -4.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4