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

• ChemBase编号: 453860
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C25H27N5O3/c1-29(17-20-10-11-26-18-28-20)24(31)15-23-25(32)27-12-13-30(23)16-19-6-5-9-22(14-19)33-21-7-3-2-4-8-21/h2-11,14,18,23H,12-13,15-17H2,1H3,(H,27,32)
• InChIKey: XKQITKLRHUFZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9018544
• LogD (pH = 7.4): 1.5673058
• Log P: 1.587918
• 摩尔折射率: 124.5756 cm^3
• 极化性: 48.2444 Å^3
• 极化表面积: 87.66 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: 2.65
• LOG S: -1.39
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8