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

• ChemBase编号: 762730
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2ccc(F)cc2)CC1)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O2/c22-18-4-6-19(7-5-18)27-15-20(26)24-11-8-17(9-12-24)21-23-10-13-25(21)14-16-2-1-3-16/h4-7,10,13,16-17H,1-3,8-9,11-12,14-15H2
• InChIKey: XUGZSMQJJCLGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-fluorophenoxy)acetyl]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): 2.119436
• LogD (pH = 7.4): 2.7692707
• Log P: 2.7997882
• 摩尔折射率: 101.0692 cm^3
• 极化性: 38.855984 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: 2.81
• LOG S: -4.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6