N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 860763
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H20N2O4S2/c1-12-6-7-15(23-12)24(20,21)18-8-2-4-13(11-18)10-17-16(19)14-5-3-9-22-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,17,19)
• InChIKey: OSUWFWQAKVBFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(5-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): 2.0655303
• LogD (pH = 7.4): 2.0655303
• Log P: 2.0655303
• 摩尔折射率: 91.9375 cm^3
• 极化性: 35.781017 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: -4.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4