N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 643791
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1CCC(CNC(=O)c2ccncc2)(O)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccncc1)NCC1(O)CCCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O4S/c1-18(2)24(22,23)19-10-3-6-15(21,7-11-19)12-17-14(20)13-4-8-16-9-5-13/h4-5,8-9,21H,3,6-7,10-12H2,1-2H3,(H,17,20)
• InChIKey: AOBGTYIQGKWDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}pyridine-4-carboxamide
• 别名: N-({1-[(dimethylamino)sulfonyl]-4-hydroxy-4-azepanyl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.930581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6821756
• LogD (pH = 7.4): -1.6790836
• Log P: -1.6790439
• 摩尔折射率: 90.5941 cm^3
• 极化性: 35.649353 Å^3
• 极化表面积: 102.84 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: -2.12
• LOG S: -1.3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3