N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 346866
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)[nH]cnc1
• Canonical SMILES: CN(C(=O)c1cnc[nH]1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-26(19(28)18-12-24-14-25-18)13-16-6-9-27(10-7-16)8-5-15-3-2-4-17(11-15)20(21,22)23/h2-4,11-12,14,16H,5-10,13H2,1H3,(H,24,25)
• InChIKey: KMSXSUUBFSJNAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.57308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8671845
• LogD (pH = 7.4): 0.88846153
• Log P: 2.0593693
• 摩尔折射率: 103.3725 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: 2.39
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7