4-(4-fluorophenyl)-4-hydroxy-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 399277
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2S/c1-25-17-8-6-16(7-9-17)21-18(23)22-12-10-19(24,11-13-22)14-2-4-15(20)5-3-14/h2-9,24H,10-13H2,1H3,(H,21,23)
• InChIKey: RYDRPOYCIDJEID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0619833
• LogD (pH = 7.4): 3.0619829
• Log P: 3.0619833
• 摩尔折射率: 100.5929 cm^3
• 极化性: 37.735004 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3