3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(oxan-4-yl)benzamide

• ChemBase编号: 565377
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c20-15-4-2-8-19(12-15)25(22,23)16-5-1-3-13(11-16)17(21)18-14-6-9-24-10-7-14/h1,3,5,11,14-15,20H,2,4,6-10,12H2,(H,18,21)
• InChIKey: WTDCVPZSYBANTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(oxan-4-yl)benzamide
• IUPAC传统名: 3-(3-hydroxypiperidin-1-ylsulfonyl)-N-(oxan-4-yl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.035806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1624065
• LogD (pH = 7.4): -0.1624064
• Log P: -0.1624063
• 摩尔折射率: 93.9634 cm^3
• 极化性: 36.787186 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3