1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 369475
• 分子式: C17H22FNO5
• 平均质量: 339.3586832
• 单一同位素质量: 339.14820103
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H22FNO5/c1-23-9-7-17(16(21)22)6-3-8-19(11-17)15(20)13-10-12(18)4-5-14(13)24-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
• InChIKey: GIOSGJVFMQSTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(5-fluoro-2-methoxybenzoyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9765198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16027753
• LogD (pH = 7.4): -1.4800662
• Log P: 1.6923178
• 摩尔折射率: 85.6192 cm^3
• 极化性: 32.531303 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6