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

• ChemBase编号: 649126
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccncc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C26H28N4O3/c31-25(28-14-11-20-9-12-27-13-10-20)18-24-26(32)29-15-16-30(24)19-21-5-4-8-23(17-21)33-22-6-2-1-3-7-22/h1-10,12-13,17,24H,11,14-16,18-19H2,(H,28,31)(H,29,32)
• InChIKey: LQQLMWMWYVSGLT-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-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.629986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4690534
• LogD (pH = 7.4): 2.2545798
• Log P: 2.2772694
• 摩尔折射率: 126.1349 cm^3
• 极化性: 49.135315 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9