2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane

• ChemBase编号: 834772
• 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)N3OCCCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CCCCO1
• InChI: InChI=1S/C17H24N2O5S/c1-25(21,22)18-10-7-15(8-11-18)24-16-6-4-5-14(13-16)17(20)19-9-2-3-12-23-19/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: KZLLJGVWEDGROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• IUPAC传统名: 2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,2-oxazinane
• 别名: 2-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41920665
• LogD (pH = 7.4): 0.41920665
• Log P: 0.41920665
• 摩尔折射率: 93.6075 cm^3
• 极化性: 36.876278 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.39
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3