1-(ethanesulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 377040
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-3-26(24,25)21-11-4-5-15(13-21)18(23)20-16-6-8-17(9-7-16)22-12-10-19-14(22)2/h6-10,12,15H,3-5,11,13H2,1-2H3,(H,20,23)
• InChIKey: LWEHMUJVWLYZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(ethanesulfonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(ethylsulfonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.353015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01846433
• LogD (pH = 7.4): 0.83643395
• Log P: 0.970649
• 摩尔折射率: 111.627 cm^3
• 极化性: 39.700253 Å^3
• 极化表面积: 84.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 84.3 Å^2