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

• ChemBase编号: 354913
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-29-19-8-2-5-18(13-19)16-26-12-11-25-22(28)20(26)14-21(27)24-10-4-7-17-6-3-9-23-15-17/h2-3,5-6,8-9,13,15,20H,4,7,10-12,14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: SERGQTOTRRVYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21016045
• LogD (pH = 7.4): 1.0371724
• Log P: 1.0638795
• 摩尔折射率: 110.9583 cm^3
• 极化性: 43.169178 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8