3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 728856
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H28N2O3/c1-3-9-20(14-23)10-6-11-22(13-20)19(25)16-12-15-7-4-5-8-17(15)21(2)18(16)24/h3,12,23H,1,4-11,13-14H2,2H3
• InChIKey: MBQANZVLMGSADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3147056
• LogD (pH = 7.4): 1.3147076
• Log P: 1.3147078
• 摩尔折射率: 100.0883 cm^3
• 极化性: 37.693806 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4