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

• ChemBase编号: 390906
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)10-15-27-16-12-25-23(29)21(27)17-22(28)24-11-6-14-26-13-5-8-19-7-3-4-9-20(19)26/h3-4,7,9,18,21H,5-6,8,10-17H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: KZBQXKZOZPZMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-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-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.321487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07909666
• LogD (pH = 7.4): 1.985395
• Log P: 2.322147
• 摩尔折射率: 117.7866 cm^3
• 极化性: 45.18307 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.61
• LOG S: -3.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8