4-[(2,2-diphenylcyclopropyl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 755863
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: C1(C(C1)CN1CC(=O)N(CC1)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1C)CC1CC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-22-12-13-23(16-20(22)24)15-19-14-21(19,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3
• InChIKey: DKRSCSRCCGNBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-diphenylcyclopropyl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[(2,2-diphenylcyclopropyl)methyl]-1-methylpiperazin-2-one
• 别名: 4-[(2,2-diphenylcyclopropyl)methyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.97403234
• LogD (pH = 7.4): 2.5185049
• Log P: 2.7722888
• 摩尔折射率: 107.3694 cm^3
• 极化性: 37.724033 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: 2.97
• LOG S: -4.07
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4