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

• ChemBase编号: 447518
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]nc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N5O3/c1-27-16-4-2-3-14(9-16)13-24-8-7-21-19(26)17(24)10-18(25)20-6-5-15-11-22-23-12-15/h2-4,9,11-12,17H,5-8,10,13H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: BETRARBUEZQBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.703138
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.62023705
• LogD (pH = 7.4): 0.115787916
• Log P: 0.14116724
• 摩尔折射率: 102.2016 cm^3
• 极化性: 39.053585 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.79
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8