4,4,4-trifluoro-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 631250
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCC(F)(F)F
• InChI: InChI=1S/C14H20F3N3O/c1-11-18-6-8-19(11)9-12-3-2-7-20(10-12)13(21)4-5-14(15,16)17/h6,8,12H,2-5,7,9-10H2,1H3
• InChIKey: DGRXICITOGPLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}butan-1-one
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-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): 0.2800229
• LogD (pH = 7.4): 1.048474
• Log P: 1.2926406
• 摩尔折射率: 72.8029 cm^3
• 极化性: 27.147715 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5