3-(2,5-difluorobenzoyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 326664
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)C2CN(Cc3n(ccn3)CC)CCC2)c(ccc(c1)F)F
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H21F2N3O/c1-2-23-9-7-21-17(23)12-22-8-3-4-13(11-22)18(24)15-10-14(19)5-6-16(15)20/h5-7,9-10,13H,2-4,8,11-12H2,1H3
• InChIKey: QXWIGPPPCJRXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• 别名: (2,5-difluorophenyl){1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.428277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.931874
• LogD (pH = 7.4): 2.6842146
• Log P: 2.7184842
• 摩尔折射率: 89.0056 cm^3
• 极化性: 33.43833 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4