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

• ChemBase编号: 705570
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccncc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C25H26N4O2/c30-24(28-17-19-10-12-26-13-11-19)16-23-25(31)27-14-15-29(23)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-13,23H,14-18H2,(H,27,31)(H,28,30)
• InChIKey: VBDPWMICINRXDB-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-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81825167
• LogD (pH = 7.4): 2.056828
• Log P: 2.1355462
• 摩尔折射率: 120.2753 cm^3
• 极化性: 47.936974 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7