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

• ChemBase编号: 387650
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCN1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-16-4-2-3-5-17(16)15-24-9-7-22-20(26)18(24)14-19(25)21-6-8-23-10-12-27-13-11-23/h2-5,18H,6-15H2,1H3,(H,21,25)(H,22,26)
• InChIKey: BREYFYOQXBNEJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.261766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8663415
• LogD (pH = 7.4): 0.15940131
• Log P: 0.29508564
• 摩尔折射率: 104.8182 cm^3
• 极化性: 40.741093 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.95
• LOG S: 0.53
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7