3-(5-fluoro-2-methoxybenzoyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 381232
• 分子式: C21H23FN2O3S
• 平均质量: 402.4823232
• 单一同位素质量: 402.14134183
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)SC)F
• InChI: InChI=1S/C21H23FN2O3S/c1-27-19-10-5-15(22)12-18(19)20(25)14-4-3-11-24(13-14)21(26)23-16-6-8-17(28-2)9-7-16/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: FRSQXKQQZJSHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(5-fluoro-2-methoxybenzoyl)-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.461711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9212677
• LogD (pH = 7.4): 3.9212673
• Log P: 3.9212677
• 摩尔折射率: 110.8746 cm^3
• 极化性: 41.5492 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3