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

• ChemBase编号: 685709
• 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)NCCCC(=O)OC)cc2)Cl)CC1)C
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25ClN2O6S/c1-26-17(22)4-3-9-20-18(23)13-5-6-16(15(19)12-13)27-14-7-10-21(11-8-14)28(2,24)25/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,20,23)
• InChIKey: XGQXBYGZQXPZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)butanoate
• IUPAC传统名: methyl 4-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)butanoate
• 别名: methyl 4-[(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 14.691469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3922259
• LogD (pH = 7.4): 0.39222616
• Log P: 0.39222616
• 摩尔折射率: 104.9325 cm^3
• 极化性: 41.50025 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: 1.61
• LOG S: -5.31
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7