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

• ChemBase编号: 844783
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(n(ccn1)CCOC)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H23FN4O/c1-26-13-12-25-11-10-23-20(25)16-24(15-18-6-8-22-9-7-18)14-17-2-4-19(21)5-3-17/h2-11H,12-16H2,1H3
• InChIKey: MFMGIFDGHXDQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[1-(2-methoxyethyl)imidazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5818385
• LogD (pH = 7.4): 2.3866677
• Log P: 2.4200153
• 摩尔折射率: 100.1074 cm^3
• 极化性: 38.261368 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.92
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9