N-(2,4-difluorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 381630
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(C2CN(C(=O)Nc3c(cc(cc3)F)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N4O/c1-2-22-9-7-20-16(22)12-4-3-8-23(11-12)17(24)21-15-6-5-13(18)10-14(15)19/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,24)
• InChIKey: RAHQUTXOLRERNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.527408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9520428
• LogD (pH = 7.4): 2.5917737
• Log P: 2.620855
• 摩尔折射率: 88.5069 cm^3
• 极化性: 32.40223 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3