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

• ChemBase编号: 739269
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C20H28N6O/c1-24(10-11-27)15-19-22-23-20(25(19)2)18-6-8-26(9-7-18)14-17-5-3-4-16(12-17)13-21/h3-5,12,18,27H,6-11,14-15H2,1-2H3
• InChIKey: RCONPMRKDHTKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[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: 3-{[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[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): -2.9041471
• LogD (pH = 7.4): -0.25576633
• Log P: 0.63272125
• 摩尔折射率: 108.7889 cm^3
• 极化性: 40.723846 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