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

• ChemBase编号: 314311
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-15-11-17(3-4-19(15)27-2)14-24-8-7-22-21(26)18(24)12-20(25)23-13-16-5-9-28-10-6-16/h3-4,11,16,18H,5-10,12-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: GZJYUQIVPYGYEW-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-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.042617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10887185
• LogD (pH = 7.4): 0.7254451
• Log P: 0.75905716
• 摩尔折射率: 107.4813 cm^3
• 极化性: 41.741943 Å^3
• 极化表面积: 79.9 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: 1.57
• LOG S: -1.49
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6