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

• ChemBase编号: 321279
• 分子式: C19H27N3O2S2
• 平均质量: 393.56658
• 单一同位素质量: 393.15446912
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C19H27N3O2S2/c1-25-13-5-12-22-11-4-6-16(15-22)14-21-26(23,24)18-9-2-7-17-8-3-10-20-19(17)18/h2-3,7-10,16,21H,4-6,11-15H2,1H3
• InChIKey: BJVRNCYHOMNWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.576032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50336975
• LogD (pH = 7.4): 1.2089273
• Log P: 2.2341588
• 摩尔折射率: 109.0415 cm^3
• 极化性: 44.500484 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6