1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 336447
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C20H21F2NO4/c1-26-17-4-2-3-5-18(17)27-20(19(24)25)8-10-23(11-9-20)13-14-6-7-15(21)12-16(14)22/h2-7,12H,8-11,13H2,1H3,(H,24,25)
• InChIKey: STQAICQZEPCDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2,4-difluorobenzyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0236351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68409145
• LogD (pH = 7.4): 0.38044012
• Log P: 0.68624157
• 摩尔折射率: 95.6053 cm^3
• 极化性: 36.72412 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: 3.37
• LOG S: -6.9
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6