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

• ChemBase编号: 377538
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c([nH]nc1C)C1CN(Cc2c(OCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-18-17(20-19-12)14-6-4-8-21(10-14)9-13-5-2-3-7-15(13)24-11-16(22)23/h2-3,5,7,14H,4,6,8-11H2,1H3,(H,22,23)(H,18,19,20)
• InChIKey: BWCOEDXWDBIHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(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: 3.4830284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9475317
• LogD (pH = 7.4): -0.977738
• Log P: -0.94620055
• 摩尔折射率: 90.7173 cm^3
• 极化性: 34.273716 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: 0.77
• LOG S: -4.34
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6