N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 841129
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(CC(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C23H29N3O3/c1-17(2)26-14-13-24-23(28)21(26)15-22(27)25(3)16-18-9-11-20(12-10-18)29-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,24,28)
• InChIKey: AYDZAFHIQBQBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methyl-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.196067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87079036
• LogD (pH = 7.4): 2.3015342
• Log P: 2.4788663
• 摩尔折射率: 112.9883 cm^3
• 极化性: 44.123627 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6