methyl 2-(1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate

• ChemBase编号: 746740
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N(CC(=O)OC)C)cccc2)CC1)C
• Canonical SMILES: COC(=O)CN(C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N2O6S/c1-18(12-16(20)24-2)17(21)14-6-4-5-7-15(14)25-13-8-10-19(11-9-13)26(3,22)23/h4-7,13H,8-12H2,1-3H3
• InChIKey: WKMCUGLXUCYPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• 别名: methyl N-methyl-N-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5138164
• LogD (pH = 7.4): -0.51381636
• Log P: -0.51381636
• 摩尔折射率: 95.57 cm^3
• 极化性: 37.72033 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5