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

• ChemBase编号: 566854
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-15-12-16(4-5-18(15)28-2)14-24-10-7-22-20(27)17(24)13-19(26)21-8-11-25-9-3-6-23-25/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: HIQNUWZYSLPLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3012108
• LogD (pH = 7.4): 0.53323144
• Log P: 0.56685126
• 摩尔折射率: 117.1802 cm^3
• 极化性: 40.81699 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7