4-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 424513
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(CC1)CO)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: OCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)NC1COCC1
• InChI: InChI=1S/C17H24N2O5S/c20-11-13-5-8-19(9-6-13)25(22,23)16-3-1-14(2-4-16)17(21)18-15-7-10-24-12-15/h1-4,13,15,20H,5-12H2,(H,18,21)
• InChIKey: ULVYSOUUAPIHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-[4-(hydroxymethyl)piperidin-1-ylsulfonyl]-N-(oxolan-3-yl)benzamide
• 别名: 4-{[4-(hydroxymethyl)-1-piperidinyl]sulfonyl}-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.039443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21916834
• LogD (pH = 7.4): -0.21916832
• Log P: -0.21916823
• 摩尔折射率: 94.1368 cm^3
• 极化性: 36.78768 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4