[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 561998
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: c1(n(ccn1)CC)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1nccn1CC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H33FN4O/c1-3-27-13-10-24-22(27)18-26(14-15-28-2)16-19-8-11-25(12-9-19)17-20-6-4-5-7-21(20)23/h4-7,10,13,19H,3,8-9,11-12,14-18H2,1-2H3
• InChIKey: QJZMBKWREFJZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6888953
• LogD (pH = 7.4): 1.5098093
• Log P: 2.7574294
• 摩尔折射率: 112.6694 cm^3
• 极化性: 43.256584 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.79
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8