2-(4-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 826541
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N6/c1-14-5-6-18-20(15(14)2)26-19(25-18)13-24-17-7-10-27(11-8-17)21-16(12-22)4-3-9-23-21/h3-6,9,17,24H,7-8,10-11,13H2,1-2H3,(H,25,26)
• InChIKey: TXOIGEMTEWKGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.079254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38045096
• LogD (pH = 7.4): 2.0840528
• Log P: 3.0686698
• 摩尔折射率: 107.4537 cm^3
• 极化性: 41.707573 Å^3
• 极化表面积: 80.63 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.42
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 4