1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

• ChemBase编号: 544164
• 分子式: C15H22F3N3O
• 平均质量: 317.3498896
• 单一同位素质量: 317.171497
• SMILES: c1(C2CN(C(=O)CC(F)(F)F)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C15H22F3N3O/c1-2-3-7-20-9-6-19-14(20)12-5-4-8-21(11-12)13(22)10-15(16,17)18/h6,9,12H,2-5,7-8,10-11H2,1H3
• InChIKey: SHRDXPLNANCSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-(3,3,3-trifluoropropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.864949
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7920704
• LogD (pH = 7.4): 2.4307396
• Log P: 2.4598062
• 摩尔折射率: 77.6267 cm^3
• 极化性: 28.955257 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: 2.81
• LOG S: -3.91
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6