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

• ChemBase编号: 552025
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-2-9-20(15-23)10-5-11-22(14-20)18(24)8-12-21-13-16-6-3-4-7-17(16)19(21)25/h2-4,6-7,23H,1,5,8-15H2
• InChIKey: JXBHSCHRDAGRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2755888
• LogD (pH = 7.4): 1.2755891
• Log P: 1.2755891
• 摩尔折射率: 97.9165 cm^3
• 极化性: 37.22764 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: 1.07
• LOG S: -2.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6