N-({1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 377747
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H20N2O4S2/c1-12-8-15(23-11-12)24(20,21)18-6-2-4-13(10-18)9-17-16(19)14-5-3-7-22-14/h3,5,7-8,11,13H,2,4,6,9-10H2,1H3,(H,17,19)
• InChIKey: SDOSZJJZHKSFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(4-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(4-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9330909
• LogD (pH = 7.4): 1.9330909
• Log P: 1.933091
• 摩尔折射率: 91.9224 cm^3
• 极化性: 35.777565 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.21
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4