1-(2-hydroxy-5-methylbenzoyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 733390
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(C)ccc1O)C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-3-7-17(16(21)22)8-4-9-18(11-17)15(20)13-10-12(2)5-6-14(13)19/h5-6,10,19H,3-4,7-9,11H2,1-2H3,(H,21,22)
• InChIKey: XHABJMLAKVJSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-methylbenzoyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxy-5-methylbenzoyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-(2-hydroxy-5-methylbenzoyl)-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1814065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4685805
• LogD (pH = 7.4): 0.7284802
• Log P: 3.805264
• 摩尔折射率: 83.8828 cm^3
• 极化性: 31.913155 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.02
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4