1-[3-(dimethylsulfamoyl)-5-[(naphthalen-1-ylmethyl)amino]benzoyl]piperidine-3-carboxamide

• ChemBase编号: 584268
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1c2c(ccc1)cccc2)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2cccc3c2cccc3)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C26H30N4O4S/c1-29(2)35(33,34)23-14-21(26(32)30-12-6-10-20(17-30)25(27)31)13-22(15-23)28-16-19-9-5-8-18-7-3-4-11-24(18)19/h3-5,7-9,11,13-15,20,28H,6,10,12,16-17H2,1-2H3,(H2,27,31)
• InChIKey: APQLDPJZJPMCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9333407
• LogD (pH = 7.4): 1.9334236
• Log P: 1.9334246
• 摩尔折射率: 138.1878 cm^3
• 极化性: 53.71425 Å^3
• 极化表面积: 112.81 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.41
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6