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

• ChemBase编号: 329809
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(n(ccn1)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22FN3/c1-20-11-8-19-17(20)13-21-9-6-15(7-10-21)12-14-2-4-16(18)5-3-14/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3
• InChIKey: GFTQRJMCSMUFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9996559
• LogD (pH = 7.4): 2.5591967
• Log P: 2.951475
• 摩尔折射率: 83.3822 cm^3
• 极化性: 31.755188 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.45
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4