6-chloro-3-[(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 657668
• 分子式: C18H24ClN3O4S
• 平均质量: 413.91886
• 单一同位素质量: 413.11760494
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(=O)c3c(oc2)ccc(c3)Cl)CCC1)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H24ClN3O4S/c1-21(2)27(24,25)20-9-13-4-3-7-22(10-13)11-14-12-26-17-6-5-15(19)8-16(17)18(14)23/h5-6,8,12-13,20H,3-4,7,9-11H2,1-2H3
• InChIKey: IHPVKFRQKMYNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-[(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)methyl]chromen-4-one
• 别名: N'-({1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-3-piperidinyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.467709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.022608377
• LogD (pH = 7.4): 1.0506577
• Log P: 1.1155695
• 摩尔折射率: 105.6654 cm^3
• 极化性: 41.738373 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.95
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4