2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase编号: 316774
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-16(2)10-13-25-14-12-24-22(27)20(25)15-21(26)23-11-9-18-5-7-19(8-6-18)28-17(3)4/h5-8,16-17,20H,9-15H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: HGEZGFJTJACOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide
• IUPAC传统名: N-[2-(4-isopropoxyphenyl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-isopropoxyphenyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.309687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5450704
• LogD (pH = 7.4): 2.1652582
• Log P: 2.4968112
• 摩尔折射率: 111.4912 cm^3
• 极化性: 43.681774 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -2.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8