4-{[(3-hydroxypiperidin-3-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 679569
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(NCC1(O)CNCCC1)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C16H25N3O4S/c1-2-9-18-15(20)13-4-6-14(7-5-13)24(22,23)19-12-16(21)8-3-10-17-11-16/h4-7,17,19,21H,2-3,8-12H2,1H3,(H,18,20)
• InChIKey: PLSAVUWFAQMFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxypiperidin-3-yl)methyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: 4-{[(3-hydroxypiperidin-3-yl)methyl]sulfamoyl}-N-propylbenzamide
• 别名: 4-({[(3-hydroxy-3-piperidinyl)methyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 10.076233
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.0942237
• LogD (pH = 7.4): -2.074581
• Log P: -0.34340185
• 摩尔折射率: 92.4778 cm^3
• 极化性: 36.47159 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6