2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(2-phenylethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 596213
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(C(=O)N(CCc1ccccc1)C(C)C)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)CCc1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)25(13-11-18-9-7-6-8-10-18)20(26)15-19-21(27)23-12-14-24(19)16-22(3,4)5/h6-10,17,19H,11-16H2,1-5H3,(H,23,27)
• InChIKey: YJJMSDNWTRHGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(2-phenylethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.500794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2764705
• LogD (pH = 7.4): 2.7104785
• Log P: 2.8895445
• 摩尔折射率: 109.6448 cm^3
• 极化性: 43.010857 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8