1-methyl-4-[3-(4-methylphenyl)-3-phenylpropanoyl]piperazin-2-one

• ChemBase编号: 399661
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CC(c2ccc(cc2)C)c2ccccc2)CC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H24N2O2/c1-16-8-10-18(11-9-16)19(17-6-4-3-5-7-17)14-20(24)23-13-12-22(2)21(25)15-23/h3-11,19H,12-15H2,1-2H3
• InChIKey: XNDZKSKIQLANDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(4-methylphenyl)-3-phenylpropanoyl]piperazin-2-one
• IUPAC传统名: 1-methyl-4-[3-(4-methylphenyl)-3-phenylpropanoyl]piperazin-2-one
• 别名: 1-methyl-4-[3-(4-methylphenyl)-3-phenylpropanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.49819
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5770845
• LogD (pH = 7.4): 2.5770845
• Log P: 2.5770845
• 摩尔折射率: 98.9982 cm^3
• 极化性: 38.10836 Å^3
• 极化表面积: 40.62 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: 3.86
• LOG S: -4.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4