4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 774656
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(noc1CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c25-17-4-2-1-3-16(17)24-11-9-23(10-12-24)13-18-21-19(22-28-18)14-5-7-15(8-6-14)20(26)27/h5-8,16-17,25H,1-4,9-13H2,(H,26,27)/t16-,17-/m0/s1
• InChIKey: FISWLWXNODSVKH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 1.3445287
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6371275
• LogD (pH = 7.4): -0.67126364
• Log P: -0.63433164
• 摩尔折射率: 115.6369 cm^3
• 极化性: 40.53541 Å^3
• 极化表面积: 102.93 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: 8
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.28
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5