2-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 337317
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-17-5-4-9-23-20(17)16-24-11-13-25(14-12-24)21(27)8-10-26-15-18-6-2-3-7-19(18)22(26)28/h2-7,9H,8,10-16H2,1H3
• InChIKey: GVOJSRLETIDPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-3H-isoindol-1-one
• 别名: 2-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75501055
• LogD (pH = 7.4): 1.3119353
• Log P: 1.3266847
• 摩尔折射率: 108.9088 cm^3
• 极化性: 41.464935 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5