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

• ChemBase编号: 323243
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C25H26N4O3/c30-24(28-17-20-7-5-11-26-16-20)15-23-25(31)27-12-13-29(23)18-19-6-4-10-22(14-19)32-21-8-2-1-3-9-21/h1-11,14,16,23H,12-13,15,17-18H2,(H,27,31)(H,28,30)
• InChIKey: YBAIPSKPTCQKCU-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.549578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2433195
• LogD (pH = 7.4): 1.9674009
• Log P: 1.988608
• 摩尔折射率: 121.3799 cm^3
• 极化性: 47.291386 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8