[(5-fluoro-2-methylphenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 540282
• 分子式: C16H22FN3
• 平均质量: 275.3643832
• 单一同位素质量: 275.17977594
• SMILES: n1(c(ncc1)CCCN(Cc1c(ccc(c1)F)C)C)C
• Canonical SMILES: CN(Cc1cc(F)ccc1C)CCCc1nccn1C
• InChI: InChI=1S/C16H22FN3/c1-13-6-7-15(17)11-14(13)12-19(2)9-4-5-16-18-8-10-20(16)3/h6-8,10-11H,4-5,9,12H2,1-3H3
• InChIKey: PBZYFYIQKHYILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-2-methylphenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(5-fluoro-2-methylphenyl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: (5-fluoro-2-methylbenzyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.092676
• LogD (pH = 7.4): 1.1249648
• Log P: 2.9992855
• 摩尔折射率: 81.1038 cm^3
• 极化性: 30.563072 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.48
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6