3-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 651277
• 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(Cc2c(cc(c(c2)OC)OC)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(OC)c(cc1F)OC)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-4-17(16(20)21)6-5-7-19(11-17)10-12-8-14(22-2)15(23-3)9-13(12)18/h8-9H,4-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: CFRNRYIUHRWERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(2-fluoro-4,5-dimethoxybenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9793751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24301971
• LogD (pH = 7.4): 0.20489393
• Log P: 0.24261373
• 摩尔折射率: 85.0734 cm^3
• 极化性: 32.95622 Å^3
• 极化表面积: 59.0 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: 2.83
• LOG S: -6.06
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6