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

• ChemBase编号: 575990
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C24H31N3O4/c1-24(2,17-28)16-26-22(29)14-21-23(30)25-11-12-27(21)15-18-7-6-10-20(13-18)31-19-8-4-3-5-9-19/h3-10,13,21,28H,11-12,14-17H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: XQWOUWMHELLFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.847719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1314207
• LogD (pH = 7.4): 1.8023915
• Log P: 1.8233402
• 摩尔折射率: 118.8412 cm^3
• 极化性: 46.586067 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 3.73
• LOG S: -2.73
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 9