1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 823254
• 分子式: C17H21F2NO4
• 平均质量: 341.3497464
• 单一同位素质量: 341.1438646
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cc(c(cc2)F)F)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C17H21F2NO4/c1-24-8-6-17(16(22)23)5-2-7-20(11-17)15(21)10-12-3-4-13(18)14(19)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
• InChIKey: MQZCANVTUJTAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0475183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50893784
• LogD (pH = 7.4): -1.158328
• Log P: 1.9728564
• 摩尔折射率: 83.4238 cm^3
• 极化性: 31.773476 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.11
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6