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

• ChemBase编号: 598945
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)27(15-18-12-24-25(3)13-18)21(28)11-20-22(29)23-8-9-26(20)14-17-6-5-7-19(10-17)30-4/h5-7,10,12-13,16,20H,8-9,11,14-15H2,1-4H3,(H,23,29)
• InChIKey: CBWXEXNPJHPCIV-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-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.895973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28792474
• LogD (pH = 7.4): 0.952684
• Log P: 0.97324115
• 摩尔折射率: 126.7267 cm^3
• 极化性: 44.48494 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.88
• LOG S: -1.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6