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

• ChemBase编号: 623316
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC3CCSC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NC1CSCC1
• InChI: InChI=1S/C17H24N2O4S2/c1-25(21,22)19-8-5-15(6-9-19)23-16-4-2-3-13(11-16)17(20)18-14-7-10-24-12-14/h2-4,11,14-15H,5-10,12H2,1H3,(H,18,20)
• InChIKey: DAIVDNNVTUOWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiolan-3-yl)benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiolan-3-yl)benzamide
• 别名: 3-{[1-(methylsulfonyl)piperidin-4-yl]oxy}-N-(tetrahydro-3-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.684391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27542305
• LogD (pH = 7.4): 0.2754232
• Log P: 0.27542323
• 摩尔折射率: 99.5613 cm^3
• 极化性: 39.216465 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4