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

• ChemBase编号: 659252
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(NCc2n(cnn2)CCC)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H27N7/c1-4-7-26-13-22-24-18(26)12-21-16-5-8-25(9-6-16)19-17(11-20)14(2)10-15(3)23-19/h10,13,16,21H,4-9,12H2,1-3H3
• InChIKey: JGXZVPYEVZGXFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83848864
• LogD (pH = 7.4): 0.90896124
• Log P: 1.424445
• 摩尔折射率: 105.4338 cm^3
• 极化性: 38.7511 Å^3
• 极化表面积: 82.66 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: 1.96
• LOG S: -2.71
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 6