4-[(2,4-dimethylphenyl)methyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 818956
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O/c1-15-6-7-18(16(2)10-15)13-22-8-9-23(20(24)14-22)12-17-4-3-5-19(21)11-17/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: HMGPOIOYUSTUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethylphenyl)methyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethylphenyl)methyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(2,4-dimethylbenzyl)-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6557977
• LogD (pH = 7.4): 3.696219
• Log P: 3.7555282
• 摩尔折射率: 95.2433 cm^3
• 极化性: 36.149307 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4