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

• ChemBase编号: 438246
• 分子式: C20H22FNO5
• 平均质量: 375.3907832
• 单一同位素质量: 375.14820103
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H22FNO5/c1-26-18-6-5-14(11-17(18)23)13-22-9-7-20(8-10-22,19(24)25)27-16-4-2-3-15(21)12-16/h2-6,11-12,23H,7-10,13H2,1H3,(H,24,25)
• InChIKey: GGDZNWIGGKMDBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9807758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22645363
• LogD (pH = 7.4): 0.10114475
• Log P: 0.22546604
• 摩尔折射率: 97.3698 cm^3
• 极化性: 37.63454 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.12
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6