3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 656328
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1C(C=CC1)CC)c1cc(C(=O)NC2CCN(CC2)C)ccc1
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCN(CC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-3-17-7-5-11-22(17)26(24,25)18-8-4-6-15(14-18)19(23)20-16-9-12-21(2)13-10-16/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,23)
• InChIKey: SGBCTOZLSFRTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrol-1-ylsulfonyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(1-methylpiperidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.110081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4771892
• LogD (pH = 7.4): 0.26865003
• Log P: 1.4225394
• 摩尔折射率: 104.7279 cm^3
• 极化性: 40.366184 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4