dimethyl({[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 611827
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2cc3c(nccc3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-21(2)26(24,25)20-12-14-5-4-10-22(13-14)18(23)16-7-8-17-15(11-16)6-3-9-19-17/h3,6-9,11,14,20H,4-5,10,12-13H2,1-2H3
• InChIKey: MIOPVODPTXBXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[1-(quinolin-6-ylcarbonyl)piperidin-3-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.463841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43413717
• LogD (pH = 7.4): 0.4472082
• Log P: 0.44741133
• 摩尔折射率: 100.565 cm^3
• 极化性: 40.614414 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.99
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3