N-{[1-(2-methoxyquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 541762
• 分子式: C21H23N3O4S2
• 平均质量: 445.55502
• 单一同位素质量: 445.11299823
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c3c(nc(c2)OC)cccc3)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H23N3O4S2/c1-28-19-12-17(16-7-2-3-8-18(16)23-19)21(25)24-10-4-6-15(14-24)13-22-30(26,27)20-9-5-11-29-20/h2-3,5,7-9,11-12,15,22H,4,6,10,13-14H2,1H3
• InChIKey: ROFPELABMAXJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(2-methoxyquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(2-methoxy-4-quinolinyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9536626
• LogD (pH = 7.4): 2.9388268
• Log P: 2.9538639
• 摩尔折射率: 115.1883 cm^3
• 极化性: 46.18891 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.24
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4