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

• ChemBase编号: 375129
• 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)NCc1ccncc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C25H26N4O3/c30-24(28-17-19-9-11-26-12-10-19)16-23-25(31)27-13-14-29(23)18-20-5-4-8-22(15-20)32-21-6-2-1-3-7-21/h1-12,15,23H,13-14,16-18H2,(H,27,31)(H,28,30)
• InChIKey: LNVQSPJOPPXYID-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-4-ylmethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.585487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1889309
• LogD (pH = 7.4): 1.966147
• Log P: 1.988608
• 摩尔折射率: 121.3799 cm^3
• 极化性: 47.29113 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