N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 498533
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O2S2/c1-13-9-11-25-18(13)17(22)14-6-5-10-21(12-14)19(23)20-15-7-3-4-8-16(15)24-2/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,20,23)
• InChIKey: APVWGRAFODTEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: 3-[(3-methyl-2-thienyl)carbonyl]-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.456415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.36254
• LogD (pH = 7.4): 4.3625364
• Log P: 4.36254
• 摩尔折射率: 106.1261 cm^3
• 极化性: 39.78729 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: 3.83
• LOG S: -5.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3