4-[(4-fluoro-2-methylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 735856
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)F)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H23FN2O2/c1-15-10-18(21)7-6-17(15)13-22-8-9-23(20(24)14-22)12-16-4-3-5-19(11-16)25-2/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: XYPKWRRHUYISAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-2-methylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(4-fluoro-2-methylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(4-fluoro-2-methylbenzyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.530924
• LogD (pH = 7.4): 3.070559
• Log P: 3.0844357
• 摩尔折射率: 96.6653 cm^3
• 极化性: 36.905617 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5