4-{5-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

• ChemBase编号: 590092
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CN1CC(O)(CCC1)CC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-2-17(23)8-3-9-20(11-17)10-14-18-15(19-24-14)12-4-6-13(7-5-12)16(21)22/h4-7,23H,2-3,8-11H2,1H3,(H,21,22)
• InChIKey: MYZKOIPDPLUZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6882343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.68469983
• LogD (pH = 7.4): -0.83158326
• Log P: -0.68653345
• 摩尔折射率: 99.8768 cm^3
• 极化性: 34.21979 Å^3
• 极化表面积: 99.69 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: 7
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.55
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5