N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide

• ChemBase编号: 478190
• 分子式: C20H26N2O3S2
• 平均质量: 406.56204
• 单一同位素质量: 406.1384847
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N2O3S2/c1-15-4-3-5-18(14-15)21-19(23)8-7-17-10-12-22(13-11-17)27(24,25)20-9-6-16(2)26-20/h3-6,9,14,17H,7-8,10-13H2,1-2H3,(H,21,23)
• InChIKey: WNUBQZMHSBFPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-[1-(5-methylthiophen-2-ylsulfonyl)piperidin-4-yl]propanamide
• 别名: N-(3-methylphenyl)-3-{1-[(5-methyl-2-thienyl)sulfonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2729316
• LogD (pH = 7.4): 4.2729316
• Log P: 4.2729316
• 摩尔折射率: 110.2078 cm^3
• 极化性: 42.622932 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.88
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5