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

• ChemBase编号: 622890
• 分子式: C23H28N4O6S
• 平均质量: 488.55662
• 单一同位素质量: 488.17295564
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2ccc3c(c2)OCO3)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C23H28N4O6S/c1-26(2)34(30,31)19-10-17(23(29)27-7-3-4-16(13-27)22(24)28)9-18(11-19)25-12-15-5-6-20-21(8-15)33-14-32-20/h5-6,8-11,16,25H,3-4,7,12-14H2,1-2H3,(H2,24,28)
• InChIKey: UDSHJKGLOZWJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• 别名: 1-{3-[(1,3-benzodioxol-5-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): 0.56709373
• LogD (pH = 7.4): 0.5671803
• Log P: 0.56718135
• 摩尔折射率: 127.5045 cm^3
• 极化性: 48.77782 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.96
• LOG S: -3.23
• 极化表面积: 131.27 Å^2
• 可自由旋转的化学键: 6