2-(2-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 593237
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-18-17(20-19-12)13-6-8-21(9-7-13)10-14-4-2-3-5-15(14)24-11-16(22)23/h2-5,13H,6-11H2,1H3,(H,22,23)(H,18,19,20)
• InChIKey: YJRGWLHCUUQJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.628724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0913806
• LogD (pH = 7.4): -1.1288319
• Log P: -1.0893983
• 摩尔折射率: 90.8713 cm^3
• 极化性: 34.273888 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 0.67
• LOG S: -4.25
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6