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

• ChemBase编号: 491694
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1c(noc1CN1CCC(Cn2cncc2)(CC1)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21N5O4/c25-18(26)15-3-1-14(2-4-15)17-21-16(28-22-17)11-23-8-5-19(27,6-9-23)12-24-10-7-20-13-24/h1-4,7,10,13,27H,5-6,8-9,11-12H2,(H,25,26)
• InChIKey: SMXMJGOIDAXMRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.7655 cm^3
• 极化性: 38.730747 Å^3
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6906486
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7976484
• LogD (pH = 7.4): -1.0971338
• Log P: -0.9873006

Provided by Chembridge

• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.4