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

• ChemBase编号: 389156
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-17-6-2-4-15(10-17)14-24-9-8-22-20(26)18(24)11-19(25)23-13-16-5-3-7-21-12-16/h2-7,10,12,18H,8-9,11,13-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: JNLQMYACDAWXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.77555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48314944
• LogD (pH = 7.4): 0.30518
• Log P: 0.3306496
• 摩尔折射率: 101.6023 cm^3
• 极化性: 39.487865 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: -0.47
• LOG S: -1.5
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7