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

• ChemBase编号: 838024
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H25N3O3S/c26-20-10-2-1-7-19(20)16-25-13-5-6-17(15-25)14-24-29(27,28)21-11-3-8-18-9-4-12-23-22(18)21/h1-4,7-12,17,24,26H,5-6,13-16H2
• InChIKey: IZMNSMJCBJJSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.144844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0599566
• LogD (pH = 7.4): 1.619402
• Log P: 2.1168313
• 摩尔折射率: 113.7977 cm^3
• 极化性: 46.110497 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 3.36
• LOG S: -3.27
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5