1-[(4-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-one

• ChemBase编号: 827670
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(C(=O)CN(CC(C(F)(F)F)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)CC(C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O/c1-12-3-5-14(6-4-12)10-21-8-7-20(11-15(21)22)9-13(2)16(17,18)19/h3-6,13H,7-11H2,1-2H3
• InChIKey: VUSRNIOXMIJQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(3,3,3-trifluoro-2-methylpropyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3209627
• LogD (pH = 7.4): 2.9114945
• Log P: 2.9278407
• 摩尔折射率: 79.8982 cm^3
• 极化性: 29.87812 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5