N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide

• ChemBase编号: 678419
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O2/c1-18-8-10-20(11-9-18)17-26-15-13-24-23(28)21(26)16-22(27)25(2)14-12-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,24,28)
• InChIKey: RCRISMWMBXHKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.341897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5909889
• LogD (pH = 7.4): 2.6664853
• Log P: 2.731752
• 摩尔折射率: 111.9889 cm^3
• 极化性: 43.32127 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7