N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 643560
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)[nH]cnc1
• Canonical SMILES: CN(C(=O)c1cnc[nH]1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-26(19(28)18-11-24-14-25-18)12-16-5-3-8-27(13-16)9-7-15-4-2-6-17(10-15)20(21,22)23/h2,4,6,10-11,14,16H,3,5,7-9,12-13H2,1H3,(H,24,25)
• InChIKey: ZCOOWWRCFGQIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-3H-imidazole-4-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.620762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8479612
• LogD (pH = 7.4): 0.85603744
• Log P: 2.0491478
• 摩尔折射率: 103.2737 cm^3
• 极化性: 37.911205 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.35
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7