4-[(2-chloro-4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 843257
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)F)Cl)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H20ClFN2O2/c1-25-17-6-2-14(3-7-17)11-23-9-8-22(13-19(23)24)12-15-4-5-16(21)10-18(15)20/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: KVAHBMTWPATLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.084555
• LogD (pH = 7.4): 3.1737938
• Log P: 3.1750588
• 摩尔折射率: 96.4289 cm^3
• 极化性: 37.04031 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: 2.71
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5