3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one

• ChemBase编号: 658220
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)C(C(=O)NCC1)C
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCNC(=O)C1C)C
• InChI: InChI=1S/C18H26N2O/c1-14(2)9-10-17(16-7-5-4-6-8-16)13-20-12-11-19-18(21)15(20)3/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,19,21)/b17-10+
• InChIKey: WUQPKCJJKFOUFE-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one
• IUPAC传统名: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one
• 别名: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.669874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5143294
• LogD (pH = 7.4): 3.265542
• Log P: 3.2920654
• 摩尔折射率: 88.2803 cm^3
• 极化性: 34.29352 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.94
• LOG S: -3.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5