2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-propyl-1H-imidazole

• ChemBase编号: 538811
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: N1(Cc2n(ccn2)CCC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: CCCn1ccnc1CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3/c1-2-9-19-11-8-18-16(19)12-20-10-7-15(20)13-3-5-14(17)6-4-13/h3-6,8,11,15H,2,7,9-10,12H2,1H3
• InChIKey: BVDRWELHQOFYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-propylimidazole
• 别名: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-propyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9676982
• LogD (pH = 7.4): 2.7548888
• Log P: 2.7877223
• 摩尔折射率: 78.4474 cm^3
• 极化性: 29.986801 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: 2.52
• LOG S: -2.34
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5