4-[(3-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 610908
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(Cl)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O2/c1-14-11-22(17-6-8-18(24-2)9-7-17)19(23)13-21(14)12-15-4-3-5-16(20)10-15/h3-10,14H,11-13H2,1-2H3
• InChIKey: PBFZYJLPKVVJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(3-chlorobenzyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.529041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0635629
• LogD (pH = 7.4): 3.37653
• Log P: 3.3824174
• 摩尔折射率: 95.7963 cm^3
• 极化性: 37.3397 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: 3.53
• LOG S: -4.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4