1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid

• ChemBase编号: 635285
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(noc1CCC(=O)N1C(C(=O)O)CCCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O4/c21-15(20-11-5-4-8-13(20)17(22)23)10-9-14-18-16(19-24-14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,22,23)
• InChIKey: DVNVGAJQAKCSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
• IUPAC传统名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
• 别名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1206307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9337234
• LogD (pH = 7.4): -0.7788011
• Log P: 2.3281977
• 摩尔折射率: 97.0067 cm^3
• 极化性: 33.32624 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: 2.17
• LOG S: -3.46
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5