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

• ChemBase编号: 524044
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2nccs2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C19H22N4O2S2/c24-27(25,17-7-1-5-16-6-2-8-21-19(16)17)22-12-15-4-3-10-23(13-15)14-18-20-9-11-26-18/h1-2,5-9,11,15,22H,3-4,10,12-14H2
• InChIKey: WVPCCAKIWKWNMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.51907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84473944
• LogD (pH = 7.4): 1.8835858
• Log P: 1.9460033
• 摩尔折射率: 106.3522 cm^3
• 极化性: 43.27816 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: 2.42
• LOG S: -2.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5