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

• ChemBase编号: 594129
• 分子式: C17H23ClN2O4S2
• 平均质量: 418.95852
• 单一同位素质量: 418.07877691
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCSCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H23ClN2O4S2/c1-26(22,23)20-6-4-14(5-7-20)24-16-3-2-13(12-15(16)18)17(21)19-8-10-25-11-9-19/h2-3,12,14H,4-11H2,1H3
• InChIKey: FMUVNYDTNRKPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8275096
• LogD (pH = 7.4): 0.8275097
• Log P: 0.8275097
• 摩尔折射率: 104.8812 cm^3
• 极化性: 41.15584 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.51
• LOG S: -3.61
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3