2-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 766011
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H28N2O3/c27-21-12-9-18(10-13-21)8-11-20-6-3-4-15-26(20)23(28)14-16-25-17-19-5-1-2-7-22(19)24(25)29/h1-2,5,7,9-10,12-13,20,27H,3-4,6,8,11,14-17H2
• InChIKey: RUHNWEJIMMWAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-3H-isoindol-1-one
• 别名: 2-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4420989
• LogD (pH = 7.4): 3.4387696
• Log P: 3.442142
• 摩尔折射率: 113.6457 cm^3
• 极化性: 43.359955 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: 3.34
• LOG S: -4.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6