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

• ChemBase编号: 794367
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C(=O)C)cc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(28)18-6-4-17(5-7-18)14-26-10-8-19(9-11-26)21-23-22-20(25(21)3)15-24(2)12-13-27/h4-7,19,27H,8-15H2,1-3H3
• InChIKey: UAIPWFYDWBEWQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7995307
• LogD (pH = 7.4): -0.20933072
• Log P: 0.3342726
• 摩尔折射率: 113.4701 cm^3
• 极化性: 42.62856 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.86
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8