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

• ChemBase编号: 530457
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)OC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H23FN2O2/c1-15-3-5-16(6-4-15)13-23-10-9-22(14-20(23)24)12-17-7-8-18(21)19(11-17)25-2/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: SEMPKFOXKKQTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8420937
• LogD (pH = 7.4): 3.0803685
• Log P: 3.0844357
• 摩尔折射率: 96.6653 cm^3
• 极化性: 36.90556 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: 2.96
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5