4-[(3-aminopropyl)sulfamoyl]-N-[(3-hydroxypiperidin-3-yl)methyl]benzamide

• ChemBase编号: 314132
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2(O)CNCCC2)cc1)NCCCN
• Canonical SMILES: NCCCNS(=O)(=O)c1ccc(cc1)C(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C16H26N4O4S/c17-8-2-10-20-25(23,24)14-5-3-13(4-6-14)15(21)19-12-16(22)7-1-9-18-11-16/h3-6,18,20,22H,1-2,7-12,17H2,(H,19,21)
• InChIKey: OMCMIKAPEBTNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255493
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -7.7189584
• LogD (pH = 7.4): -5.945893
• Log P: -2.1227016
• 摩尔折射率: 96.0204 cm^3
• 极化性: 38.00108 Å^3
• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 5
• Log P: -0.9
• LOG S: -2.44
• 极化表面积: 133.55 Å^2
• 可自由旋转的化学键: 7