2-(4-{[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 624761
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC1CCN(c2nccc(C#N)c2)CC1)C(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C23H28N6/c1-15(2)22(23-27-19-5-4-16(3)12-20(19)28-23)26-18-7-10-29(11-8-18)21-13-17(14-24)6-9-25-21/h4-6,9,12-13,15,18,22,26H,7-8,10-11H2,1-3H3,(H,27,28)
• InChIKey: DDZSARQFDHRSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.670508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0748655
• LogD (pH = 7.4): 2.664263
• Log P: 4.011508
• 摩尔折射率: 115.902 cm^3
• 极化性: 45.4764 Å^3
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.24
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 5