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

• ChemBase编号: 544742
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1CCOCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C22H34N4O4/c1-17-14-18(4-5-20(17)29-2)16-26-9-7-24-22(28)19(26)15-21(27)23-6-3-8-25-10-12-30-13-11-25/h4-5,14,19H,3,6-13,15-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YIRZJECWVAYIIK-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.927797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1837196
• LogD (pH = 7.4): 0.017096488
• Log P: 0.19737412
• 摩尔折射率: 116.1468 cm^3
• 极化性: 45.10848 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -0.28
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8