1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 449414
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(c2c(F)cncc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1ccncc1F
• InChI: InChI=1S/C17H20FN3O/c1-13-12-20(14-3-5-15(22-2)6-4-14)9-10-21(13)17-7-8-19-11-16(17)18/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: ZYRXTBAXNSEYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-(3-fluoro-4-pyridinyl)-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3335354
• LogD (pH = 7.4): 2.971676
• Log P: 3.0034628
• 摩尔折射率: 85.9767 cm^3
• 极化性: 31.954124 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.96
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3