1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 374437
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(onc1C)c1cnc(N2CCC(C(=O)O)(CC2)Oc2ccccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N4O4/c1-14-22-18(28-23-14)15-7-8-17(21-13-15)24-11-9-20(10-12-24,19(25)26)27-16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,25,26)
• InChIKey: QBVNMVKVACXKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5952528
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2551894
• LogD (pH = 7.4): -0.20081456
• Log P: 1.8382313
• 摩尔折射率: 113.0939 cm^3
• 极化性: 38.858433 Å^3
• 极化表面积: 101.58 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: 1
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5