1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one

• ChemBase编号: 662980
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C17H28N2O3/c1-2-8-17(14-20)9-5-11-19(13-17)16(22)7-12-18-10-4-3-6-15(18)21/h2,20H,1,3-14H2
• InChIKey: ZHARDHGTTALRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one
• IUPAC传统名: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one
• 别名: 1-{3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34175858
• LogD (pH = 7.4): 0.34175897
• Log P: 0.341759
• 摩尔折射率: 86.1877 cm^3
• 极化性: 33.38935 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6