N-methyl-N-{4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methanesulfonamide

• ChemBase编号: 832099
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2CC(c3n(ccn3)C)CCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)N(S(=O)(=O)C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N4O3S/c1-20-12-10-19-17(20)15-5-4-11-22(13-15)18(23)14-6-8-16(9-7-14)21(2)26(3,24)25/h6-10,12,15H,4-5,11,13H2,1-3H3
• InChIKey: GZSQLAMBWAMDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}methanesulfonamide
• 别名: N-methyl-N-(4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16044818
• LogD (pH = 7.4): 0.49114946
• Log P: 0.5219339
• 摩尔折射率: 100.4441 cm^3
• 极化性: 38.82853 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.03
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3