1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 586451
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CC)cc1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)c1noc(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-2-20(19(25)26)10-3-11-23(12-20)18(24)15-8-4-13(5-9-15)16-21-17(27-22-16)14-6-7-14/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,25,26)
• InChIKey: WJBQRKOCTZTNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.262697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2778015
• LogD (pH = 7.4): 0.53093773
• Log P: 3.5376346
• 摩尔折射率: 110.1268 cm^3
• 极化性: 37.821674 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5