1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 653813
• 分子式: C16H20ClNO4
• 平均质量: 325.7873
• 单一同位素质量: 325.10808581
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cc(c(cc2)O)Cl)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O)C(=O)O
• InChI: InChI=1S/C16H20ClNO4/c1-2-16(15(21)22)6-3-7-18(10-16)14(20)9-11-4-5-13(19)12(17)8-11/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: AEFDGKFWRRBZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(3-chloro-4-hydroxyphenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1285048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3933921
• LogD (pH = 7.4): -0.40997282
• Log P: 2.7814841
• 摩尔折射率: 83.0968 cm^3
• 极化性: 32.29382 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: 2.37
• LOG S: -3.02
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4