N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 330036
• 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)(CO)CCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-17(22)8-3-9-19(11-17)25(23,24)15-7-1-4-13(10-15)16(21)18-14-5-2-6-14/h1,4,7,10,14,20,22H,2-3,5-6,8-9,11-12H2,(H,18,21)
• InChIKey: SVTWRBIBUQLJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[3-hydroxy-3-(hydroxymethyl)piperidin-1-ylsulfonyl]benzamide
• 别名: N-cyclobutyl-3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.431494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.020207338
• LogD (pH = 7.4): 0.020207109
• Log P: 0.020207506
• 摩尔折射率: 93.482 cm^3
• 极化性: 36.7179 Å^3
• 极化表面积: 106.94 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: 3
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4