1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one

• ChemBase编号: 529658
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c21-17-5-7-18(8-6-17)26-14-19(25)23-10-1-2-16(13-23)20-22-9-11-24(20)12-15-3-4-15/h5-9,11,15-16H,1-4,10,12-14H2
• InChIKey: LGBZBZXYBMCMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-fluorophenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.580114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8444879
• LogD (pH = 7.4): 2.4823434
• Log P: 2.511127
• 摩尔折射率: 96.3142 cm^3
• 极化性: 37.020584 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6