N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 439840
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H26N4O2S/c1-17-6-2-10-20(25-17)16-26-13-5-7-18(15-26)14-24-29(27,28)21-11-3-8-19-9-4-12-23-22(19)21/h2-4,6,8-12,18,24H,5,7,13-16H2,1H3
• InChIKey: ZEYRVMAUYRKOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.5197525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74969375
• LogD (pH = 7.4): 2.0748928
• Log P: 2.2092137
• 摩尔折射率: 113.7292 cm^3
• 极化性: 46.37668 Å^3
• 极化表面积: 75.19 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: 3.08
• LOG S: -3.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5