[1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 402489
• 分子式: C21H22FN3
• 平均质量: 335.4178832
• 单一同位素质量: 335.17977594
• SMILES: c1(ncc(cn1)CNC(c1ccc(cc1)F)CC)c1cc(ccc1)C
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H22FN3/c1-3-20(17-7-9-19(22)10-8-17)23-12-16-13-24-21(25-14-16)18-6-4-5-15(2)11-18/h4-11,13-14,20,23H,3,12H2,1-2H3
• InChIKey: JZZIOSHUBLGTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(4-fluorophenyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.381975
• LogD (pH = 7.4): 4.105634
• Log P: 5.1984096
• 摩尔折射率: 110.1944 cm^3
• 极化性: 38.73064 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.88
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6