1-[(3-ethenylphenyl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 700123
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C21H22FNO3/c1-2-16-6-5-7-17(14-16)15-23-12-10-21(11-13-23,20(24)25)26-19-9-4-3-8-18(19)22/h2-9,14H,1,10-13,15H2,(H,24,25)
• InChIKey: JWWNVEWYLDXGEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethenylphenyl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-ethenylphenyl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(3-vinylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2409232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4209701
• LogD (pH = 7.4): 1.3997185
• Log P: 1.4216601
• 摩尔折射率: 98.612 cm^3
• 极化性: 37.962326 Å^3
• 极化表面积: 49.77 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: 3.89
• LOG S: -7.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6