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

• ChemBase编号: 851877
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H25N5O3/c30-23(27-15-19-9-10-25-17-28-19)14-22-24(31)26-11-12-29(22)16-18-5-4-8-21(13-18)32-20-6-2-1-3-7-20/h1-10,13,17,22H,11-12,14-16H2,(H,26,31)(H,27,30)
• InChIKey: FIUKLJALZZLZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.390294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71743023
• LogD (pH = 7.4): 1.3458265
• Log P: 1.364242
• 摩尔折射率: 119.6789 cm^3
• 极化性: 46.40405 Å^3
• 极化表面积: 96.45 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: 2.46
• LOG S: -2.96
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8