4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 667087
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)CN(Cc2cc(cc(c2)F)F)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H20F2N2O2/c1-25-18-4-2-3-14(9-18)12-23-6-5-22(13-19(23)24)11-15-7-16(20)10-17(21)8-15/h2-4,7-10H,5-6,11-13H2,1H3
• InChIKey: PAONVMYVGBBAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(3,5-difluorobenzyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.600968
• LogD (pH = 7.4): 2.7120984
• Log P: 2.7137163
• 摩尔折射率: 91.8405 cm^3
• 极化性: 34.839226 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: 2.64
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5