2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 596587
• 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)NCc1c(cncc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-12-22-8-7-16(15)13-24-20(26)11-18-21(27)23-9-10-25(18)14-17-5-3-4-6-19(17)28-2/h3-8,12,18H,9-11,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: MVNBYGIPCGKSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.894647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.087046005
• LogD (pH = 7.4): 0.8198408
• Log P: 0.844071
• 摩尔折射率: 106.6435 cm^3
• 极化性: 41.251408 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: 1.69
• LOG S: -0.87
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6