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

• ChemBase编号: 702645
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C21H22FNO3/c1-2-16-5-3-6-17(13-16)15-23-11-9-21(10-12-23,20(24)25)26-19-8-4-7-18(22)14-19/h2-8,13-14H,1,9-12,15H2,(H,24,25)
• InChIKey: KLLHTVZIDWPXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2319052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4207518
• LogD (pH = 7.4): 1.4031378
• Log P: 1.4215223
• 摩尔折射率: 98.612 cm^3
• 极化性: 37.962 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: 3.99
• LOG S: -7.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6