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

• ChemBase编号: 314600
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H21FN2O2/c1-14-5-3-4-6-17(14)22-10-9-21(13-19(22)23)12-15-7-8-16(20)18(11-15)24-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: VDBHKGYPSNSUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8366442
• LogD (pH = 7.4): 3.0150974
• Log P: 3.017921
• 摩尔折射率: 91.8303 cm^3
• 极化性: 35.05714 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: 3.0
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4