4-[(3-fluoro-5-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 327009
• 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(cc(c2)C)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c1-14-8-15(10-16(20)9-14)12-21-6-7-22(19(23)13-21)17-4-3-5-18(11-17)24-2/h3-5,8-11H,6-7,12-13H2,1-2H3
• InChIKey: YVUDBYJLJAIMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-5-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3-fluoro-5-methylphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(3-fluoro-5-methylbenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527851
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7065728
• LogD (pH = 7.4): 3.0122263
• Log P: 3.017921
• 摩尔折射率: 91.8303 cm^3
• 极化性: 35.056614 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