ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate

• ChemBase编号: 690044
• 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)NCCC(=O)OCC)cc2)Cl)CC1)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25ClN2O6S/c1-3-26-17(22)6-9-20-18(23)13-4-5-16(15(19)12-13)27-14-7-10-21(11-8-14)28(2,24)25/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,23)
• InChIKey: PBMMQCVEQMYMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• IUPAC传统名: ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• 别名: ethyl N-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.684339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4603727
• LogD (pH = 7.4): 0.4603729
• Log P: 0.46037292
• 摩尔折射率: 104.9261 cm^3
• 极化性: 41.500248 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.12
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6