N-methyl-5-[4-(piperidine-1-sulfonyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 314644
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(c2sc(C(=O)NC)cc2)cc1
• Canonical SMILES: CNC(=O)c1ccc(s1)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H20N2O3S2/c1-18-17(20)16-10-9-15(23-16)13-5-7-14(8-6-13)24(21,22)19-11-3-2-4-12-19/h5-10H,2-4,11-12H2,1H3,(H,18,20)
• InChIKey: CZPVDJNFKKUMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-(piperidine-1-sulfonyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-[4-(piperidine-1-sulfonyl)phenyl]thiophene-2-carboxamide
• 别名: N-methyl-5-[4-(piperidin-1-ylsulfonyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.333266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.508124
• LogD (pH = 7.4): 2.5081239
• Log P: 2.508124
• 摩尔折射率: 95.9366 cm^3
• 极化性: 38.38264 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3