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

• ChemBase编号: 818248
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CN1CC(O)CCC1)CC(=O)O
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1CC(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-4-1-3-12(7-13)8-15-19-16(22(20-15)11-17(24)25)10-21-6-2-5-14(23)9-21/h1,3-4,7,14,23H,2,5-6,8-11H2,(H,24,25)
• InChIKey: XWMWDMBNWOQDLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3410845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.71911347
• LogD (pH = 7.4): -1.4418365
• Log P: -0.68709564
• 摩尔折射率: 105.7444 cm^3
• 极化性: 36.204212 Å^3
• 极化表面积: 91.48 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: 1.79
• LOG S: -5.46
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6