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

• ChemBase编号: 410858
• 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)NCCc1cnccc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C26H28N4O3/c31-25(28-13-11-20-7-5-12-27-18-20)17-24-26(32)29-14-15-30(24)19-21-6-4-10-23(16-21)33-22-8-2-1-3-9-22/h1-10,12,16,18,24H,11,13-15,17,19H2,(H,28,31)(H,29,32)
• InChIKey: AKDVISCDHQLERE-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-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.627375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4944571
• LogD (pH = 7.4): 2.2550106
• Log P: 2.2772694
• 摩尔折射率: 126.1349 cm^3
• 极化性: 49.135475 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