1,2-dimethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-imidazole-4-sulfonamide

• ChemBase编号: 409612
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(S(=O)(=O)N(CCc2ccccc2)C2CCN(CC2)C)nc(n(c1)C)C
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)c1cn(c(n1)C)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-16-20-19(15-22(16)3)26(24,25)23(18-10-12-21(2)13-11-18)14-9-17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3
• InChIKey: LIESCXOJJXAXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1,2-dimethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazole-4-sulfonamide
• 别名: 1,2-dimethyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26081398
• LogD (pH = 7.4): 1.436541
• Log P: 1.8892975
• 摩尔折射率: 105.4337 cm^3
• 极化性: 41.079994 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5