2-(4-fluorophenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 767703
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H24FN3O/c1-15-21-10-13-22(15)12-9-18-4-2-3-11-23(18)19(24)14-16-5-7-17(20)8-6-16/h5-8,10,13,18H,2-4,9,11-12,14H2,1H3
• InChIKey: QBHIABMVNKKOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(4-fluorophenyl)acetyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3813201
• LogD (pH = 7.4): 2.149246
• Log P: 2.39419
• 摩尔折射率: 92.2564 cm^3
• 极化性: 35.209354 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: 2.4
• LOG S: -3.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5