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

• ChemBase编号: 710385
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H32N4O3/c1-17-5-3-4-6-18(17)16-25-8-7-22-21(27)19(25)15-20(26)23(2)9-10-24-11-13-28-14-12-24/h3-6,19H,7-16H2,1-2H3,(H,22,27)
• InChIKey: OXDCZMBGILJACB-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-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.310823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8044803
• LogD (pH = 7.4): 0.36578178
• Log P: 0.5187617
• 摩尔折射率: 109.7149 cm^3
• 极化性: 42.580544 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: 1.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7