4-(2-fluoro-5-methylphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 436874
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C21H24FNO3S/c1-15-6-7-18(22)19(12-15)26-21(20(24)25)8-10-23(11-9-21)14-16-4-3-5-17(13-16)27-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,25)
• InChIKey: CMRKOPUTYSJFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[3-(methylthio)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.250467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8277569
• LogD (pH = 7.4): 1.77798
• Log P: 1.8275926
• 摩尔折射率: 106.7258 cm^3
• 极化性: 41.104435 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: 4.35
• LOG S: -7.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6