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

• ChemBase编号: 676295
• 分子式: C21H28N2O3S2
• 平均质量: 420.58862
• 单一同位素质量: 420.15413477
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H28N2O3S2/c1-3-19-8-10-21(27-19)28(25,26)23-13-11-17(12-14-23)7-9-20(24)22-18-6-4-5-16(2)15-18/h4-6,8,10,15,17H,3,7,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: VSKVDGMBCRTDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(5-ethyl-2-thienyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)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): 4.7175
• LogD (pH = 7.4): 4.7175
• Log P: 4.7175
• 摩尔折射率: 114.7318 cm^3
• 极化性: 44.45974 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.22
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5