N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 459420
• 分子式: C21H22FN3O3S2
• 平均质量: 447.5460832
• 单一同位素质量: 447.1086618
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C21H22FN3O3S2/c1-14-10-18(17-7-6-16(22)11-19(17)24-14)21(26)25-8-2-4-15(13-25)12-23-30(27,28)20-5-3-9-29-20/h3,5-7,9-11,15,23H,2,4,8,12-13H2,1H3
• InChIKey: NXOGTBCMENIEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7898066
• LogD (pH = 7.4): 2.7760983
• Log P: 2.7911496
• 摩尔折射率: 113.2195 cm^3
• 极化性: 45.113007 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.76
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4