N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2-(4-methylpiperazin-1-yl)aniline

• ChemBase编号: 354404
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(c2c(NCC3(c4cc(F)ccc4)COCC3)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccccc1NCC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O/c1-25-10-12-26(13-11-25)21-8-3-2-7-20(21)24-16-22(9-14-27-17-22)18-5-4-6-19(23)15-18/h2-8,15,24H,9-14,16-17H2,1H3
• InChIKey: BJZIJMWJRZKRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2-(4-methylpiperazin-1-yl)aniline
• IUPAC传统名: N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-2-(4-methylpiperazin-1-yl)aniline
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-2-(4-methyl-1-piperazinyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87284523
• LogD (pH = 7.4): 2.6263263
• Log P: 3.18882
• 摩尔折射率: 109.9785 cm^3
• 极化性: 40.94757 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.06
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5