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

• ChemBase编号: 834204
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H25N5O2/c30-23(27-15-21-10-11-25-17-28-21)14-22-24(31)26-12-13-29(22)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-11,17,22H,12-16H2,(H,26,31)(H,27,30)
• InChIKey: FMNAWSWYLKJIDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35192654
• LogD (pH = 7.4): 1.4430572
• Log P: 1.5111802
• 摩尔折射率: 118.5743 cm^3
• 极化性: 47.02781 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.48
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7