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

• ChemBase编号: 640522
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-7-9-18(10-8-16)15-25-12-11-23-22(27)20(25)13-21(26)24-14-19-6-4-3-5-17(19)2/h3-10,20H,11-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: LUHARTKMJAZMNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3539715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5943824
• LogD (pH = 7.4): 2.667918
• Log P: 2.732836
• 摩尔折射率: 107.3784 cm^3
• 极化性: 41.39735 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6