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

• ChemBase编号: 474249
• 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)NCc1cc(ccc1)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1cccc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-5-8-18(12-16)14-24-21(26)13-20-22(27)23-10-11-25(20)15-19-9-4-3-7-17(19)2/h3-9,12,20H,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: MAWGFOXJUVLFQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.234545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3476763
• LogD (pH = 7.4): 2.6205013
• Log P: 2.732836
• 摩尔折射率: 107.3784 cm^3
• 极化性: 41.397385 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: -2.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6