4-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 376009
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)CN(CC1C)Cc1ccc(F)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-14-11-21(12-15-6-8-16(20)9-7-15)13-19(23)22(14)17-4-3-5-18(10-17)24-2/h3-10,14H,11-13H2,1-2H3
• InChIKey: QFGNXQCTVWPMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(4-fluorobenzyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.505129
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.479941
• LogD (pH = 7.4): 2.911544
• Log P: 2.9210746
• 摩尔折射率: 91.2079 cm^3
• 极化性: 35.13263 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -2.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3