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

• ChemBase编号: 471799
• 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)NCc1ncccc1C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C26H28N4O3/c1-19-7-6-12-27-23(19)17-29-25(31)16-24-26(32)28-13-14-30(24)18-20-8-5-11-22(15-20)33-21-9-3-2-4-10-21/h2-12,15,24H,13-14,16-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: LAUKLSXZVDUWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8697404
• LogD (pH = 7.4): 2.5631878
• Log P: 2.5835013
• 摩尔折射率: 125.8989 cm^3
• 极化性: 49.05761 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: 3.87
• LOG S: -3.96
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8