1-(3-chloro-4-hydroxybenzoyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 824641
• 分子式: C15H18ClNO4
• 平均质量: 311.76072
• 单一同位素质量: 311.09243574
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(c(c1)Cl)O)C(=O)O
• InChI: InChI=1S/C15H18ClNO4/c1-2-15(14(20)21)6-3-7-17(9-15)13(19)10-4-5-12(18)11(16)8-10/h4-5,8,18H,2-3,6-7,9H2,1H3,(H,20,21)
• InChIKey: RCTOYAHWZMJPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-hydroxybenzoyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-chloro-4-hydroxybenzoyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(3-chloro-4-hydroxybenzoyl)-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.810519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0947387
• LogD (pH = 7.4): -1.0246989
• Log P: 2.8013186
• 摩尔折射率: 79.0454 cm^3
• 极化性: 30.262863 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.54
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3