N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 582113
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: c1(C(=O)N2CC(CNC(=O)c3sccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O3S2/c1-24-12-14-6-7-15(23-14)18(22)20-8-2-4-13(11-20)10-19-17(21)16-5-3-9-25-16/h3,5-7,9,13H,2,4,8,10-12H2,1H3,(H,19,21)
• InChIKey: OWHYXEYMJZRVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.265845
• LogD (pH = 7.4): 2.265845
• Log P: 2.265845
• 摩尔折射率: 101.9529 cm^3
• 极化性: 38.24706 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6