3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 744916
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C22H31FN4O/c1-4-21-24-16(3)20(25-21)14-27-11-5-6-17(13-27)7-10-22(28)26-19-9-8-18(23)12-15(19)2/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3,(H,24,25)(H,26,28)
• InChIKey: GDQBPUDZVCQDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.237167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4255504
• LogD (pH = 7.4): 2.6104245
• Log P: 3.5458043
• 摩尔折射率: 112.108 cm^3
• 极化性: 42.091915 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6