4-[(2-methylpyridin-3-yl)oxy]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid

• ChemBase编号: 372613
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1C(C)C)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)Oc1cccnc1C
• InChI: InChI=1S/C17H22N4O4/c1-11(2)14-19-16(20-25-14)21-9-6-17(7-10-21,15(22)23)24-13-5-4-8-18-12(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,22,23)
• InChIKey: ABCUKXOHEUOAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.444563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29053947
• LogD (pH = 7.4): -1.0331734
• Log P: 0.43432373
• 摩尔折射率: 91.234 cm^3
• 极化性: 34.090042 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: 1.25
• LOG S: -2.4
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5