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

• ChemBase编号: 323455
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C#N)cccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccc1C#N)C
• InChI: InChI=1S/C20H26N6O2/c1-24(11-12-27)14-18-22-23-19(25(18)2)15-7-9-26(10-8-15)20(28)17-6-4-3-5-16(17)13-21/h3-6,15,27H,7-12,14H2,1-2H3
• InChIKey: DKWWPKSOKZIJQW-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)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}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): -0.8852014
• LogD (pH = 7.4): -0.0448607
• Log P: -0.010683075
• 摩尔折射率: 109.118 cm^3
• 极化性: 40.29136 Å^3
• 极化表面积: 98.28 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -3.1
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 6