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

• ChemBase编号: 579248
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)COc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-14(2)23-12-9-21-19(23)15-7-10-22(11-8-15)18(24)13-25-17-5-3-16(20)4-6-17/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3
• InChIKey: BNMMJQFICDDGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6790934
• LogD (pH = 7.4): 2.31896
• Log P: 2.3480253
• 摩尔折射率: 93.6936 cm^3
• 极化性: 35.90483 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5