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

• ChemBase编号: 741595
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-25(21,22)19-7-5-15(6-8-19)24-16-4-2-3-14(13-16)17(20)18-9-11-23-12-10-18/h2-4,13,15H,5-12H2,1H3
• InChIKey: GRYIILDUXSNOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35619426
• LogD (pH = 7.4): -0.3561942
• Log P: -0.3561942
• 摩尔折射率: 93.7908 cm^3
• 极化性: 36.878334 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3