2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 773775
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CCC1)cccc2)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)16-26-14-11-24-22(28)20(26)15-21(27)23-10-6-13-25-12-5-8-18-7-3-4-9-19(18)25/h3-4,7,9,17,20H,5-6,8,10-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: NEDSOAJZKWPDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.276576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25871724
• LogD (pH = 7.4): 1.6345029
• Log P: 1.9555318
• 摩尔折射率: 113.1086 cm^3
• 极化性: 43.34132 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.08
• LOG S: -2.79
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7