2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 433333
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-5-3-7-17(24-15)13-23-20(26)12-19-21(27)22-9-10-25(19)14-16-6-4-8-18(11-16)28-2/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: LOEYROHPXBAMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.737451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2751203
• LogD (pH = 7.4): 0.51884407
• Log P: 0.54349166
• 摩尔折射率: 105.6716 cm^3
• 极化性: 41.25231 Å^3
• 极化表面积: 83.56 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: 1.74
• LOG S: -1.81
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6