4-(1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 659822
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnn1)C(C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)22-12-19-20-17(22)11-21-9-3-4-16(10-21)14-5-7-15(8-6-14)18(23)24/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,24)
• InChIKey: SSCQXJBZSNVFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-{1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9176269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7616476
• LogD (pH = 7.4): -0.89852184
• Log P: -0.7602114
• 摩尔折射率: 95.1276 cm^3
• 极化性: 35.395874 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5