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

• ChemBase编号: 371506
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-17-12-18(8-9-22(17)33-2)16-30-11-10-26-25(32)21(30)13-23(31)27-14-20-15-28-29-24(20)19-6-4-3-5-7-19/h3-9,12,15,21H,10-11,13-14,16H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)
• InChIKey: BANQWUUYIRBDJX-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.76668
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5711248
• LogD (pH = 7.4): 2.3687096
• Log P: 2.399003
• 摩尔折射率: 127.252 cm^3
• 极化性: 49.90279 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: 3.13
• LOG S: -2.35
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7