[(5-ethylpyridin-2-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 469877
• 分子式: C21H22FN3
• 平均质量: 335.4178832
• 单一同位素质量: 335.17977594
• SMILES: N(Cc1ncc(cc1)CC)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H22FN3/c1-2-17-5-8-21(24-13-17)16-25(15-19-9-11-23-12-10-19)14-18-3-6-20(22)7-4-18/h3-13H,2,14-16H2,1H3
• InChIKey: SEFPPZYGWVUARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0516162
• LogD (pH = 7.4): 4.0565124
• Log P: 4.110408
• 摩尔折射率: 98.8485 cm^3
• 极化性: 38.025208 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.4
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7