2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 435764
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc2c(n1)cccc2)C)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)15-26-12-11-23-21(28)19(26)13-20(27)25(4)14-17-10-9-16-7-5-6-8-18(16)24-17/h5-10,19H,11-15H2,1-4H3,(H,23,28)
• InChIKey: OTWYWWZUABYMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-(quinolin-2-ylmethyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.291801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3154823
• LogD (pH = 7.4): 1.835139
• Log P: 2.0666268
• 摩尔折射率: 109.1215 cm^3
• 极化性: 44.105286 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.02
• LOG S: -0.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6