1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 644703
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)9-6-17(26)24-11-7-16(8-12-24)18-23-10-13-25(18)14-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2
• InChIKey: ULEZNGNEOYUZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: 4-(1-benzyl-1H-imidazol-2-yl)-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3134954
• LogD (pH = 7.4): 2.9466386
• Log P: 2.974776
• 摩尔折射率: 92.9715 cm^3
• 极化性: 34.767536 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6