2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

• ChemBase编号: 836540
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(c(nnc1C1CCN(Cc2c(C#N)cccc2)CC1)CN(C)C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H26N6/c1-23(2)14-18-21-22-19(24(18)3)15-8-10-25(11-9-15)13-17-7-5-4-6-16(17)12-20/h4-7,15H,8-11,13-14H2,1-3H3
• InChIKey: XXQCRHLMFLXRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.744741
• LogD (pH = 7.4): 0.91332054
• Log P: 1.3228233
• 摩尔折射率: 102.4966 cm^3
• 极化性: 38.265366 Å^3
• 极化表面积: 60.98 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.86
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5