1-{3-[(1-benzofuran-2-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide

• ChemBase编号: 829945
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1oc2c(c1)cccc2)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2cc3c(o2)cccc3)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C24H28N4O5S/c1-27(2)34(31,32)21-12-18(24(30)28-9-5-7-17(15-28)23(25)29)10-19(13-21)26-14-20-11-16-6-3-4-8-22(16)33-20/h3-4,6,8,10-13,17,26H,5,7,9,14-15H2,1-2H3,(H2,25,29)
• InChIKey: BQHIBNSICACRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-benzofuran-2-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(1-benzofuran-2-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• 别名: 1-{3-[(1-benzofuran-2-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1873255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0230578
• LogD (pH = 7.4): 1.0230722
• Log P: 1.0230724
• 摩尔折射率: 130.4562 cm^3
• 极化性: 50.614857 Å^3
• 极化表面积: 125.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -4.17
• 极化表面积: 125.95 Å^2
• 可自由旋转的化学键: 6