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

• ChemBase编号: 497061
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1CN1CCC(CC1)CO)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c20-10-11-5-7-19(8-6-11)9-14-17-15(18-23-14)12-1-3-13(4-2-12)16(21)22/h1-4,11,20H,5-10H2,(H,21,22)
• InChIKey: PHCOBSBKACKYCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6887798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2637904
• LogD (pH = 7.4): -1.5230587
• Log P: -1.2716323
• 摩尔折射率: 95.7534 cm^3
• 极化性: 32.385864 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: 2.46
• LOG S: -3.62
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5