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

• ChemBase编号: 340495
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)23-12-11-22-20(25)18(23)13-19(24)21-10-9-16-5-7-17(8-6-16)26-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: OBVZSKILCXPFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.054970626
• LogD (pH = 7.4): 1.4832531
• Log P: 1.6592761
• 摩尔折射率: 102.2364 cm^3
• 极化性: 39.999916 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6