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

• ChemBase编号: 620301
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H32N4O4/c1-16-13-17(6-7-19(16)30-2)15-26-12-9-24-22(29)18(26)14-20(27)23-8-11-25-10-4-3-5-21(25)28/h6-7,13,18H,3-5,8-12,14-15H2,1-2H3,(H,23,27)(H,24,29)
• InChIKey: JDJPUVVFYNWQNY-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-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.830267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61354846
• LogD (pH = 7.4): 0.22076477
• Log P: 0.2543808
• 摩尔折射率: 113.9744 cm^3
• 极化性: 44.11043 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -0.95
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7