4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)sulfamoyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 712317
• 分子式: C21H27N3O3S2
• 平均质量: 433.58738
• 单一同位素质量: 433.14938374
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N3O3S2/c1-22-21(25)20-12-19(14-28-20)29(26,27)23(2)17-8-5-9-24(13-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12,14,17-18H,5,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: OWECQKILHJCNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)sulfamoyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)sulfamoyl}-N-methylthiophene-2-carboxamide
• 别名: 4-{[[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl](methyl)amino]sulfonyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.719287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24912247
• LogD (pH = 7.4): 1.9976084
• Log P: 2.6108253
• 摩尔折射率: 116.452 cm^3
• 极化性: 45.076298 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4