2-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 411912
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(ccn1)CCOC)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O/c1-22-11-10-21-9-7-19-17(21)13-20-8-6-15(12-20)14-2-4-16(18)5-3-14/h2-5,7,9,15H,6,8,10-13H2,1H3
• InChIKey: CXSROKNZOQAZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.019009424
• LogD (pH = 7.4): 1.601288
• Log P: 2.0933158
• 摩尔折射率: 85.1467 cm^3
• 极化性: 32.45341 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: 2.01
• LOG S: -2.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6