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

• ChemBase编号: 472828
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-29(19-21-9-5-6-13-27-21)25(31)17-24-26(32)28-14-15-30(24)18-20-8-7-12-23(16-20)33-22-10-3-2-4-11-22/h2-13,16,24H,14-15,17-19H2,1H3,(H,28,32)
• InChIKey: SDTIIBKQQYKQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.579039
• LogD (pH = 7.4): 2.2720506
• Log P: 2.293756
• 摩尔折射率: 125.7544 cm^3
• 极化性: 49.13439 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.61
• LOG S: -2.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8