1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 409481
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: C1(C(=O)O)(CN(CCOc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCOc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-22-11-8-17(16(20)21)7-2-9-19(13-17)10-12-23-15-5-3-14(18)4-6-15/h3-6H,2,7-13H2,1H3,(H,20,21)
• InChIKey: USLVTQQVMMXMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 84.7665 cm^3
• 极化性: 32.97508 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.221464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31908846
• LogD (pH = 7.4): -0.32171252
• Log P: -0.3179195

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.75