1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 510999
• 分子式: C19H24FNO4
• 平均质量: 349.3965632
• 单一同位素质量: 349.16893647
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)(CC1)c1c(F)cccc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)C1(CC1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H24FNO4/c1-25-12-10-18(17(23)24)7-4-11-21(13-18)16(22)19(8-9-19)14-5-2-3-6-15(14)20/h2-3,5-6H,4,7-13H2,1H3,(H,23,24)
• InChIKey: GHTMKZGOYMPGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.285753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.227537
• LogD (pH = 7.4): -0.5078925
• Log P: 2.4654293
• 摩尔折射率: 90.4807 cm^3
• 极化性: 34.94983 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: 1.97
• LOG S: -3.43
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6