3-(4-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 468885
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(ccn1)C)CN1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H22FN3O/c1-20-10-8-19-17(20)12-21-9-2-3-14(11-21)13-22-16-6-4-15(18)5-7-16/h4-8,10,14H,2-3,9,11-13H2,1H3
• InChIKey: RBEDINNXBHHSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7273594
• LogD (pH = 7.4): 2.150569
• Log P: 2.3900857
• 摩尔折射率: 84.699 cm^3
• 极化性: 32.516098 Å^3
• 极化表面积: 30.29 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: 2.77
• LOG S: -2.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5