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

• ChemBase编号: 543640
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1ccc(cc1)C
• Canonical SMILES: OCC(CNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-4-6-15(7-5-14)11-22-9-8-20-18(25)16(22)10-17(24)21-12-19(2,3)13-23/h4-7,16,23H,8-13H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: BBHBSWJEZALLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.280352
• LogD (pH = 7.4): 0.7747389
• Log P: 0.8364744
• 摩尔折射率: 97.6416 cm^3
• 极化性: 38.026283 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -1.14
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7