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

• ChemBase编号: 466501
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O4/c1-16-13-17(3-4-19(16)28-2)15-25-8-6-23-21(27)18(25)14-20(26)22-5-7-24-9-11-29-12-10-24/h3-4,13,18H,5-12,14-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: YOLBYMWYJCLGAX-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-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.972557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5256029
• LogD (pH = 7.4): 0.07601997
• Log P: 0.13741438
• 摩尔折射率: 111.2814 cm^3
• 极化性: 43.270878 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: 0.07
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7