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

• ChemBase编号: 360941
• 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)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-7-3-2-6-16(18)14-24-10-9-22-20(26)17(24)11-19(25)23-13-15-5-4-8-21-12-15/h2-8,12,17H,9-11,13-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: QABZYTMMASSWIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.782516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3752641
• LogD (pH = 7.4): 0.3116245
• Log P: 0.3306496
• 摩尔折射率: 101.6023 cm^3
• 极化性: 39.488075 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: 1.24
• LOG S: -0.7
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6