N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 846760
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnn(c1)C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-28(16-20-15-27-29(2)17-20)24(31)14-23-25(32)26-11-12-30(23)18-19-7-6-10-22(13-19)33-21-8-4-3-5-9-21/h3-10,13,15,17,23H,11-12,14,16,18H2,1-2H3,(H,26,32)
• InChIKey: ABLBAITUASULRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.573611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1537147
• LogD (pH = 7.4): 1.8361347
• Log P: 1.8578166
• 摩尔折射率: 137.3369 cm^3
• 极化性: 48.602413 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: 3.22
• LOG S: -3.07
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8