1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol

• ChemBase编号: 715338
• 分子式: C16H21ClN2O5S
• 平均质量: 388.86634
• 单一同位素质量: 388.08597046
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(C3)O)cc2)Cl)CC1)C
• Canonical SMILES: OC1CN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21ClN2O5S/c1-25(22,23)19-6-4-13(5-7-19)24-15-3-2-11(8-14(15)17)16(21)18-9-12(20)10-18/h2-3,8,12-13,20H,4-7,9-10H2,1H3
• InChIKey: LNCJRRYKIDOGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33550903
• LogD (pH = 7.4): -0.33550897
• Log P: -0.33550894
• 摩尔折射率: 93.5146 cm^3
• 极化性: 36.936653 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.35
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3