1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 481578
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(nc(o1)CC)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1oc(nc1C)CC)C(=O)O
• InChI: InChI=1S/C16H24N2O4/c1-4-7-16(15(20)21)8-6-9-18(10-16)14(19)13-11(3)17-12(5-2)22-13/h4-10H2,1-3H3,(H,20,21)
• InChIKey: WSPMUYFAFWFMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3472934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58183753
• LogD (pH = 7.4): -1.1658057
• Log P: 1.7622713
• 摩尔折射率: 81.1067 cm^3
• 极化性: 30.95899 Å^3
• 极化表面积: 83.64 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: 0.65
• LOG S: -2.0
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5