ethyl 2-(1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate

• ChemBase编号: 738848
• 分子式: C18H25ClN2O6S
• 平均质量: 432.9189
• 单一同位素质量: 432.11218521
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC(=O)OCC)C)cc2)Cl)CC1)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H25ClN2O6S/c1-4-26-17(22)12-20(2)18(23)13-5-6-16(15(19)11-13)27-14-7-9-21(10-8-14)28(3,24)25/h5-6,11,14H,4,7-10,12H2,1-3H3
• InChIKey: MQFANJWWDKJKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• 别名: ethyl N-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4470362
• LogD (pH = 7.4): 0.44703624
• Log P: 0.44703624
• 摩尔折射率: 105.1234 cm^3
• 极化性: 41.5 Å^3
• 极化表面积: 93.22 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.69
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5