3-methyl-1-(2-methylpropyl)-4-(5-phenylpentanoyl)piperazin-2-one

• ChemBase编号: 397804
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCCCc1ccccc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O2/c1-16(2)15-21-13-14-22(17(3)20(21)24)19(23)12-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3
• InChIKey: ZFVKMJPNRJXNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-(5-phenylpentanoyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-(5-phenylpentanoyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-(5-phenylpentanoyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3450449
• LogD (pH = 7.4): 3.3450449
• Log P: 3.3450449
• 摩尔折射率: 96.7535 cm^3
• 极化性: 37.722454 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7