3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 336226
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)OCc2cnccc2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-20(12-19-17-5-1-2-6-18(17)21(26)23-19)24-10-7-16(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,13,16,19H,7-8,10-12,14H2,(H,23,26)
• InChIKey: FURXIVVHCJJFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62179965
• LogD (pH = 7.4): 0.68112344
• Log P: 0.6819489
• 摩尔折射率: 101.5887 cm^3
• 极化性: 38.871365 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.59
• LOG S: -1.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5