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

• ChemBase编号: 532537
• 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)NCC(CO)(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-14-9-15(5-6-17(14)27-4)11-23-8-7-21-19(26)16(23)10-18(25)22-12-20(2,3)13-24/h5-6,9,16,24H,7-8,10-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: HBKNNHWQODLADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18912575
• LogD (pH = 7.4): 0.64519155
• Log P: 0.6788032
• 摩尔折射率: 104.1048 cm^3
• 极化性: 40.555584 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: 2.06
• LOG S: -1.17
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7