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

• ChemBase编号: 526850
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O2/c22-18-6-8-19(9-7-18)27-15-20(26)24-11-2-5-17(14-24)21-23-10-12-25(21)13-16-3-1-4-16/h6-10,12,16-17H,1-5,11,13-15H2
• InChIKey: HHWCFADSLGUXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethanone
• 别名: 3-[1-(cyclobutylmethyl)-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): 2.2890565
• LogD (pH = 7.4): 2.926912
• Log P: 2.9556956
• 摩尔折射率: 100.9152 cm^3
• 极化性: 38.855896 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: 2.85
• LOG S: -4.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6