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

• ChemBase编号: 731919
• 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(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)22-12-19-20-17(22)11-21-8-4-7-16(10-21)14-5-3-6-15(9-14)18(23)24/h3,5-6,9,12-13,16H,4,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: XYBABNKPQJBROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7770028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77274877
• LogD (pH = 7.4): -0.92113
• Log P: -0.7735205
• 摩尔折射率: 95.1276 cm^3
• 极化性: 35.39577 Å^3
• 极化表面积: 71.25 Å^2