1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 501854
• 分子式: C16H19ClFNO3
• 平均质量: 327.7783632
• 单一同位素质量: 327.10374937
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(c(ccc1F)C)Cl
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c(F)ccc(c1Cl)C)C(=O)O
• InChI: InChI=1S/C16H19ClFNO3/c1-3-16(15(21)22)7-4-8-19(9-16)14(20)12-11(18)6-5-10(2)13(12)17/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)
• InChIKey: FBJDNVWUNVZBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0150514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2659695
• LogD (pH = 7.4): 0.6106333
• Log P: 3.7610073
• 摩尔折射率: 82.3221 cm^3
• 极化性: 31.118881 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.55
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3