2-(2-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 489046
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1)C1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C16H19N3O4/c20-15(21)10-22-14-4-2-1-3-13(14)9-19-7-5-12(6-8-19)16-17-11-23-18-16/h1-4,11-12H,5-10H2,(H,20,21)
• InChIKey: RSOFSLDMTBWZGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6065004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1629212
• LogD (pH = 7.4): -1.2487242
• Log P: -1.1627977
• 摩尔折射率: 84.1852 cm^3
• 极化性: 31.729624 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.15
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6