4-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 331528
• 分子式: C16H22ClFN2O
• 平均质量: 312.8100832
• 单一同位素质量: 312.14046923
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(Cl)ccc1)F)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cccc(c1F)Cl)C
• InChI: InChI=1S/C16H22ClFN2O/c1-11(2)9-20-8-7-19(12(3)16(20)21)10-13-5-4-6-14(17)15(13)18/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: HQNCFFUXTGCUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(3-chloro-2-fluorobenzyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3199806
• LogD (pH = 7.4): 3.4198897
• Log P: 3.4213245
• 摩尔折射率: 83.5912 cm^3
• 极化性: 32.314228 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: 3.49
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4