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

• ChemBase编号: 761831
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O3/c1-16-4-6-18(7-5-16)14-25-22(27)13-20-23(28)24-10-11-26(20)15-19-8-9-21(29-3)17(2)12-19/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: KTFAMDSHVNVXFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6854187
• LogD (pH = 7.4): 2.5396252
• Log P: 2.5751648
• 摩尔折射率: 113.8416 cm^3
• 极化性: 43.910484 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6