1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 704831
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2OCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NCC1CCCO1
• InChI: InChI=1S/C25H28N4O4/c30-23(27-14-19-7-4-12-33-19)18-6-3-11-28(16-18)21-9-1-8-20-22(21)25(32)29(24(20)31)15-17-5-2-10-26-13-17/h1-2,5,8-10,13,18-19H,3-4,6-7,11-12,14-16H2,(H,27,30)
• InChIKey: JTZZOILIABULBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.115981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.524489
• LogD (pH = 7.4): 1.5952821
• Log P: 1.5962843
• 摩尔折射率: 124.2973 cm^3
• 极化性: 46.536716 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.74
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6