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

• ChemBase编号: 446849
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H33N3O3/c1-17-5-3-4-6-19(17)16-25-12-10-23-22(27)20(25)15-21(26)24(2)11-7-18-8-13-28-14-9-18/h3-6,18,20H,7-16H2,1-2H3,(H,23,27)
• InChIKey: SXXWNPCLTAYBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11818815
• LogD (pH = 7.4): 1.3938054
• Log P: 1.5070194
• 摩尔折射率: 110.5928 cm^3
• 极化性: 42.89272 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.51
• LOG S: -0.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7