4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 508803
• 分子式: C18H18F2N2O2
• 平均质量: 332.3445264
• 单一同位素质量: 332.13363427
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2F)OC)F)CC1)c1ccccc1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H18F2N2O2/c1-24-14-9-16(19)15(17(20)10-14)11-21-7-8-22(18(23)12-21)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: SGKCBDPDQDEWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(2,6-difluoro-4-methoxybenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6218874
• LogD (pH = 7.4): 2.6468735
• Log P: 2.6472015
• 摩尔折射率: 87.0055 cm^3
• 极化性: 32.998264 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: 2.78
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4