3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 522115
• 分子式: C20H26FN3
• 平均质量: 327.4389432
• 单一同位素质量: 327.21107607
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26FN3/c21-19-9-2-1-7-17(19)14-23-11-4-8-18(15-23)20-22-10-12-24(20)13-16-5-3-6-16/h1-2,7,9-10,12,16,18H,3-6,8,11,13-15H2
• InChIKey: MJEGEYCIPOSDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(2-fluorophenyl)methyl]piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79549646
• LogD (pH = 7.4): 2.8681872
• Log P: 3.9363708
• 摩尔折射率: 95.2945 cm^3
• 极化性: 36.548603 Å^3
• 极化表面积: 21.06 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: 3.51
• LOG S: -3.58
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5