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

• ChemBase编号: 503415
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(28)16-4-6-18(7-5-16)21(29)26-10-8-17(9-11-26)20-23-22-19(25(20)3)14-24(2)12-13-27/h4-7,17,27H,8-14H2,1-3H3
• InChIKey: BGHKSBHFEOPDGC-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)piperidine-1-carbonyl]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)piperidine-1-carbonyl]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]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.407098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1836501
• LogD (pH = 7.4): -0.34330937
• Log P: -0.30913174
• 摩尔折射率: 113.7992 cm^3
• 极化性: 42.195957 Å^3
• 极化表面积: 91.56 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: 0.13
• LOG S: -3.53
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7