ethyl 4-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 513213
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC2CCN(C(=O)OCC)CC2)c(cc1)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O5S/c1-4-25-17(22)20-9-7-13(8-10-20)18-16(21)19-15-11-14(26(3,23)24)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H2,18,19,21)
• InChIKey: KTHDPWVCDLXTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-[({[2-methyl-5-(methylsulfonyl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.159048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6846162
• LogD (pH = 7.4): 0.6846155
• Log P: 0.6846162
• 摩尔折射率: 99.6337 cm^3
• 极化性: 38.241623 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.51
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5