N-[(6-methylpyridin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 843386
• 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)NCc1nc(ccc1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cccc(n1)C
• InChI: InChI=1S/C26H28N4O3/c1-19-7-5-9-21(29-19)17-28-25(31)16-24-26(32)27-13-14-30(24)18-20-8-6-12-23(15-20)33-22-10-3-2-4-11-22/h2-12,15,24H,13-14,16-18H2,1H3,(H,27,32)(H,28,31)
• InChIKey: AKLBNSLVRRJYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.52097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4509614
• LogD (pH = 7.4): 2.1808882
• Log P: 2.20145
• 摩尔折射率: 125.4492 cm^3
• 极化性: 49.05764 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: 3.92
• LOG S: -4.19
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8