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

• ChemBase编号: 518260
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13-9-14(5-6-16(13)26-4)11-22-8-7-20-18(25)15(22)10-17(24)21-19(2,3)12-23/h5-6,9,15,23H,7-8,10-12H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: OMGPNPOIGBGSTO-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-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.956152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41968322
• LogD (pH = 7.4): 0.31875646
• Log P: 0.34432
• 摩尔折射率: 99.5371 cm^3
• 极化性: 38.718525 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: 1.7
• LOG S: -1.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6