2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 433642
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H26N4O2/c1-21-11-8-20-18(24)16(21)13-17(23)19-9-12-22-10-4-6-14-5-2-3-7-15(14)22/h2-3,5,7,16H,4,6,8-13H2,1H3,(H,19,23)(H,20,24)
• InChIKey: KCJRJLNNBBFMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48534954
• LogD (pH = 7.4): 0.592703
• Log P: 0.65126896
• 摩尔折射率: 94.499 cm^3
• 极化性: 35.97902 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -1.58
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5