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

• ChemBase编号: 646437
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2ccc(C#N)cc2)CCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H26N6/c1-23(2)14-18-21-22-19(24(18)3)17-5-4-10-25(13-17)12-16-8-6-15(11-20)7-9-16/h6-9,17H,4-5,10,12-14H2,1-3H3
• InChIKey: ZGHDYAAUPHXDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 4-[(3-{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): -2.4717307
• LogD (pH = 7.4): 0.28838173
• Log P: 1.4787308
• 摩尔折射率: 102.3426 cm^3
• 极化性: 38.26468 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: 1.19
• LOG S: -1.94
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5