2-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 697888
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O4/c1-19(2,26)9-8-13-4-6-14(7-5-13)18(25)22-11-10-21-17(24)15(22)12-16(23)20-3/h4-7,15,26H,8-12H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: WXUSKEHZIPNUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.82819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0011475796
• LogD (pH = 7.4): 0.0011474938
• Log P: 0.0011476387
• 摩尔折射率: 98.2414 cm^3
• 极化性: 37.529137 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.85
• LOG S: -1.56
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6