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

• ChemBase编号: 330134
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(c(c1C)C)OC)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-13-14(2)17(27-5)7-6-15(13)11-23-9-8-21-19(26)16(23)10-18(25)22-20(3,4)12-24/h6-7,16,24H,8-12H2,1-5H3,(H,21,26)(H,22,25)
• InChIKey: OQMFYBHCSVWEAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.12246847
• LogD (pH = 7.4): 0.81320065
• Log P: 0.85774136
• 摩尔折射率: 104.5783 cm^3
• 极化性: 40.48003 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -0.87
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6