N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide

• ChemBase编号: 548906
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)9-12-26-13-11-24-22(28)19(26)14-20(27)25(3)15-18-7-4-6-17-8-5-10-23-21(17)18/h4-10,19H,11-15H2,1-3H3,(H,24,28)
• InChIKey: KXMFDTFKJZISSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(8-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.21924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6433514
• LogD (pH = 7.4): 1.66914
• Log P: 1.724097
• 摩尔折射率: 110.6196 cm^3
• 极化性: 43.8673 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: 1.18
• LOG S: -2.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6