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

• ChemBase编号: 690004
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2c(C#N)cccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1C#N)C
• InChI: InChI=1S/C20H28N6O/c1-24(11-12-27)15-19-22-23-20(25(19)2)16-7-9-26(10-8-16)14-18-6-4-3-5-17(18)13-21/h3-6,16,27H,7-12,14-15H2,1-2H3
• InChIKey: YVKMPHBPDOSECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.266653
• LogD (pH = 7.4): 0.2426856
• Log P: 0.63272125
• 摩尔折射率: 108.7889 cm^3
• 极化性: 40.72417 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.0
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7