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

• ChemBase编号: 610751
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)C)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(cc1F)C
• InChI: InChI=1S/C19H21FN2O2/c1-14-6-7-15(18(20)10-14)12-21-8-9-22(19(23)13-21)16-4-3-5-17(11-16)24-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: YRKNRPAUJBNQLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5278
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8228931
• LogD (pH = 7.4): 3.0148323
• Log P: 3.017921
• 摩尔折射率: 91.8303 cm^3
• 极化性: 35.05645 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: 3.21
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4