ethyl 2-(4-{[3-(methanesulfonylmethyl)piperidine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 517894
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O5S/c1-3-25-17(21)11-14-6-8-16(9-7-14)19-18(22)20-10-4-5-15(12-20)13-26(2,23)24/h6-9,15H,3-5,10-13H2,1-2H3,(H,19,22)
• InChIKey: MCNYSSVYHYBWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[3-(methanesulfonylmethyl)piperidine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[3-(methanesulfonylmethyl)piperidine-1-carbonylamino]phenyl}acetate
• 别名: ethyl {4-[({3-[(methylsulfonyl)methyl]piperidin-1-yl}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.407498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6552247
• LogD (pH = 7.4): 0.65522426
• Log P: 0.6552247
• 摩尔折射率: 100.8486 cm^3
• 极化性: 39.02353 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7