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

• ChemBase编号: 477717
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: N1(Cc2n(cnc2)CCOC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COCCn1cncc1CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-23-11-10-22-14-20-12-17(22)13-21-9-3-2-4-18(21)15-5-7-16(19)8-6-15/h5-8,12,14,18H,2-4,9-11,13H2,1H3
• InChIKey: XDEWYOZNWPZYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92039645
• LogD (pH = 7.4): 2.3508568
• Log P: 2.6701825
• 摩尔折射率: 90.0144 cm^3
• 极化性: 34.36554 Å^3
• 极化表面积: 30.29 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: 1.61
• LOG S: -1.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6