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

• ChemBase编号: 695082
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)O)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1noc(n1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)16-20-18(21-25-16)22-10-6-9-19(12-22,17(23)24)11-15-8-5-4-7-14(15)3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,23,24)
• InChIKey: XBTFHEHQYXATRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6484475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7736714
• LogD (pH = 7.4): 1.9961644
• Log P: 4.6815147
• 摩尔折射率: 97.1569 cm^3
• 极化性: 36.06905 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.76
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5