2-(4-chloro-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 369980
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(nc(no1)C)C1N(Cc2c(OCC(=O)O)ccc(c2)Cl)CCCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCCC1c1onc(n1)C)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-11-19-17(25-20-11)14-4-2-3-7-21(14)9-12-8-13(18)5-6-15(12)24-10-16(22)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,22,23)
• InChIKey: DGTVDJFQROMOMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6054354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.637349
• LogD (pH = 7.4): -0.35661787
• Log P: 0.71006376
• 摩尔折射率: 93.0207 cm^3
• 极化性: 35.476368 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: 1.78
• LOG S: -5.46
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6