N-(3-hydroxy-2,2-dimethylpropyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 587133
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)(C)C
• InChI: InChI=1S/C21H33N3O4/c1-14-15(2)18(28-5)7-6-16(14)11-24-9-8-22-20(27)17(24)10-19(26)23-12-21(3,4)13-25/h6-7,17,25H,8-13H2,1-5H3,(H,22,27)(H,23,26)
• InChIKey: AAVDCBYPTYLCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.09694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.106893696
• LogD (pH = 7.4): 1.134882
• Log P: 1.1922246
• 摩尔折射率: 109.146 cm^3
• 极化性: 42.31762 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.45
• LOG S: -0.95
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7