1-[4-(4-fluorophenyl)butanoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 619793
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: C1(C(=O)O)(CN(C(=O)CCCc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H26FNO4/c1-25-13-11-19(18(23)24)10-3-12-21(14-19)17(22)5-2-4-15-6-8-16(20)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,23,24)
• InChIKey: WZFLWXNKKCFLCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3287463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5216013
• LogD (pH = 7.4): -0.22258963
• Log P: 2.719292
• 摩尔折射率: 92.4094 cm^3
• 极化性: 35.666004 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8