methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate

• ChemBase编号: 451673
• 分子式: C20H28N2O6S
• 平均质量: 424.51112
• 单一同位素质量: 424.16680763
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3C(C(=O)OC)CCCC3)cccc2)CC1)C
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H28N2O6S/c1-27-20(24)17-8-5-6-12-22(17)19(23)16-7-3-4-9-18(16)28-15-10-13-21(14-11-15)29(2,25)26/h3-4,7,9,15,17H,5-6,8,10-14H2,1-2H3
• InChIKey: ZUGFPHKGJOCHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• 别名: methyl 1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.548506
• LogD (pH = 7.4): 0.548506
• Log P: 0.548506
• 摩尔折射率: 107.4573 cm^3
• 极化性: 42.492783 Å^3
• 极化表面积: 93.22 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: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.82
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4