1-(dimethyl-1,2-oxazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 489161
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(onc1C)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-4-6-15(14(19)20)7-5-8-17(9-15)13(18)12-10(2)16-21-11(12)3/h4-9H2,1-3H3,(H,19,20)
• InChIKey: ZCKNKWGHRRMYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.401531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5105116
• LogD (pH = 7.4): -1.2460934
• Log P: 1.6408849
• 摩尔折射率: 78.0439 cm^3
• 极化性: 29.129133 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.08
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4