4-(5-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 690236
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(noc1CN1CCC(CN2CCCC2)(CC1)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O4/c25-19(26)16-5-3-15(4-6-16)18-21-17(28-22-18)13-23-11-7-20(27,8-12-23)14-24-9-1-2-10-24/h3-6,27H,1-2,7-14H2,(H,25,26)
• InChIKey: LXOWVLXLUOIJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6907032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8104782
• LogD (pH = 7.4): -1.6682575
• Log P: -1.6140887
• 摩尔折射率: 116.3851 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6