N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 766950
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C)C(=O)C
• InChI: InChI=1S/C19H25N3O4S2/c1-12-17(13(2)21-18(12)14(3)23)19(24)22-8-4-6-15(11-22)10-20-28(25,26)16-7-5-9-27-16/h5,7,9,15,20-21H,4,6,8,10-11H2,1-3H3
• InChIKey: FLQXHUZFGVWARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6297448
• LogD (pH = 7.4): 1.6148982
• Log P: 1.6299384
• 摩尔折射率: 109.7203 cm^3
• 极化性: 42.105736 Å^3
• 极化表面积: 99.34 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.11
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5