2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 482553
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(CC1)(c1ncccc1)O)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-2-18(25-15-16-7-3-4-8-17(16)20(25)26)21(27)24-13-10-22(28,11-14-24)19-9-5-6-12-23-19/h3-9,12,18,28H,2,10-11,13-15H2,1H3
• InChIKey: IOTDDCAMDVOGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]carbonyl}propyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 13.36014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3258977
• LogD (pH = 7.4): 1.3660847
• Log P: 1.3666244
• 摩尔折射率: 105.9001 cm^3
• 极化性: 40.638866 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3