3-[2-(4-fluorophenyl)ethyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 635286
• 分子式: C21H30FN3
• 平均质量: 343.4814032
• 单一同位素质量: 343.2423762
• SMILES: n1(c(CN2CC(CCc3ccc(F)cc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3/c1-17(2)13-25-16-23-12-21(25)15-24-11-3-4-19(14-24)6-5-18-7-9-20(22)10-8-18/h7-10,12,16-17,19H,3-6,11,13-15H2,1-2H3
• InChIKey: GAHAWWPHPAPNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.786257
• LogD (pH = 7.4): 3.424436
• Log P: 4.565135
• 摩尔折射率: 102.2009 cm^3
• 极化性: 39.12394 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.33
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7