methyl (2S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-2-phenylacetate

• ChemBase编号: 390477
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)cc1)N(C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C22H30N4O4S/c1-25(2)31(28,29)24-19-9-11-20(12-10-19)26-15-13-18(14-16-26)23-21(22(27)30-3)17-7-5-4-6-8-17/h4-12,18,21,23-24H,13-16H2,1-3H3/t21-/m0/s1
• InChIKey: NJJPJZJXHMWOJF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[(1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-yl)amino]-2-phenylacetate
• 别名: methyl (2S)-{[1-(4-{[(dimethylamino)sulfonyl]amino}phenyl)-4-piperidinyl]amino}(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.057641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96347505
• LogD (pH = 7.4): 1.6303891
• Log P: 1.6497916
• 摩尔折射率: 121.1059 cm^3
• 极化性: 47.87203 Å^3
• 极化表面积: 90.98 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: 2.72
• LOG S: -5.04
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6