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

• ChemBase编号: 571430
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2cc(OC)ccc2)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-6-3-4-9-22(18)30-17-20(15-28-30)14-27-24(31)13-23-25(32)26-10-11-29(23)16-19-7-5-8-21(12-19)33-2/h3-9,12,15,17,23H,10-11,13-14,16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: CDOYXDPTUFSDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.417512
• LogD (pH = 7.4): 2.1242611
• Log P: 2.147562
• 摩尔折射率: 127.1621 cm^3
• 极化性: 49.22103 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: 3.29
• LOG S: -3.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7