2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-3-yl)benzamide

• ChemBase编号: 687238
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NC3CCOC3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NC1COCC1
• InChI: InChI=1S/C17H24N2O5S/c1-25(21,22)19-9-6-14(7-10-19)24-16-5-3-2-4-15(16)17(20)18-13-8-11-23-12-13/h2-5,13-14H,6-12H2,1H3,(H,18,20)
• InChIKey: WGQBKEVSJMKIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-3-yl)benzamide
• 别名: 2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.20868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46014354
• LogD (pH = 7.4): -0.4601435
• Log P: -0.46014345
• 摩尔折射率: 93.4297 cm^3
• 极化性: 36.880554 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4