4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 413764
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(nc(on1)CCC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-3-8-12-10(13-18-8)14-6-4-11(17,5-7-14)9(15)16/h17H,2-7H2,1H3,(H,15,16)
• InChIKey: MZVUHZQMQRRYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4805439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2801185
• LogD (pH = 7.4): -2.6507065
• Log P: 0.73046076
• 摩尔折射率: 64.566 cm^3
• 极化性: 23.654247 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: 0.04
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4