1-[3-(dimethylsulfamoyl)-5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase编号: 487199
• 分子式: C23H29FN4O5S
• 平均质量: 492.5635632
• 单一同位素质量: 492.18426927
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1c(ccc(c1)OC)F)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N)F
• InChI: InChI=1S/C23H29FN4O5S/c1-27(2)34(31,32)20-11-16(23(30)28-8-4-5-15(14-28)22(25)29)9-18(12-20)26-13-17-10-19(33-3)6-7-21(17)24/h6-7,9-12,15,26H,4-5,8,13-14H2,1-3H3,(H2,25,29)
• InChIKey: BOEMMAWNBBCNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92890954
• LogD (pH = 7.4): 0.92897767
• Log P: 0.92897856
• 摩尔折射率: 128.4172 cm^3
• 极化性: 48.513386 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.88
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 6