1-{3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide

• ChemBase编号: 353430
• 分子式: C24H30N4O6S
• 平均质量: 502.5832
• 单一同位素质量: 502.1886057
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C24H30N4O6S/c1-27(2)35(31,32)20-12-18(24(30)28-7-3-4-17(15-28)23(25)29)11-19(13-20)26-14-16-5-6-21-22(10-16)34-9-8-33-21/h5-6,10-13,17,26H,3-4,7-9,14-15H2,1-2H3,(H2,25,29)
• InChIKey: CQKVAVISALDPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• 别名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1879635
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4569928
• LogD (pH = 7.4): 0.45707932
• Log P: 0.4570804
• 摩尔折射率: 132.695 cm^3
• 极化性: 50.611195 Å^3
• 极化表面积: 131.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.91
• 极化表面积: 131.27 Å^2
• 可自由旋转的化学键: 6