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

• ChemBase编号: 554305
• 分子式: C17H23ClN2O6S
• 平均质量: 418.89232
• 单一同位素质量: 418.09653515
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC(=O)OC)cc2)Cl)CC1)C
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23ClN2O6S/c1-25-16(21)5-8-19-17(22)12-3-4-15(14(18)11-12)26-13-6-9-20(10-7-13)27(2,23)24/h3-4,11,13H,5-10H2,1-2H3,(H,19,22)
• InChIKey: JVKYWCQRFXKAOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.28
• LOG S: -4.47
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 100.1775 cm^3
• 极化性: 39.67726 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.684339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10356475
• LogD (pH = 7.4): 0.10356494
• Log P: 0.10356496