N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 314315
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3ncc[nH]3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-5-1-4-14(9-15)17(26)24-10-13-3-2-8-25(11-13)12-16-22-6-7-23-16/h1,4-7,9,13H,2-3,8,10-12H2,(H,22,23)(H,24,26)
• InChIKey: HIDXKQZFELGIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.613834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6922327
• LogD (pH = 7.4): 1.9655892
• Log P: 2.1335437
• 摩尔折射率: 93.0715 cm^3
• 极化性: 34.329857 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.33
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5