1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 752359
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2c(ccc(c2)F)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O)F
• InChI: InChI=1S/C20H21F2NO4/c1-26-18-6-5-16(22)11-14(18)13-23-9-7-20(8-10-23,19(24)25)27-17-4-2-3-15(21)12-17/h2-6,11-12H,7-10,13H2,1H3,(H,24,25)
• InChIKey: QPRXPKYDUXDVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-fluoro-2-methoxybenzyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9791646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6751206
• LogD (pH = 7.4): 0.4924751
• Log P: 0.67499447
• 摩尔折射率: 95.6053 cm^3
• 极化性: 36.72306 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: 3.55
• LOG S: -7.05
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6