N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 497917
• 分子式: C20H21FN2O2S
• 平均质量: 372.4563432
• 单一同位素质量: 372.13077714
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2S/c1-26-18-9-7-14(8-10-18)19(24)15-4-3-11-23(13-15)20(25)22-17-6-2-5-16(21)12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,22,25)
• InChIKey: ZHGGBXJGMYXVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(3-fluorophenyl)-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.872117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.078939
• LogD (pH = 7.4): 4.0789375
• Log P: 4.078939
• 摩尔折射率: 104.4114 cm^3
• 极化性: 39.01521 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3