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

• ChemBase编号: 338206
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(CC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(27)18-8-6-16(7-9-18)14-24-12-10-19(11-13-24)25-15-20(22-23-25)17-4-2-1-3-5-17/h6-9,15,17,19H,1-5,10-14H2,(H,26,27)
• InChIKey: XSCVXQMMBPRTPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.670327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.942774
• LogD (pH = 7.4): 0.9309869
• Log P: 0.94591016
• 摩尔折射率: 116.432 cm^3
• 极化性: 40.185093 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: 1.18
• LOG S: -2.89
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5