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

• ChemBase编号: 703448
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(C)C)CC1)Cc1cnccc1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C24H28N4O3/c1-16(2)13-26-22(29)18-8-11-27(12-9-18)20-7-3-6-19-21(20)24(31)28(23(19)30)15-17-5-4-10-25-14-17/h3-7,10,14,16,18H,8-9,11-13,15H2,1-2H3,(H,26,29)
• InChIKey: NTALTDOSJYOACR-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-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-isobutyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1942132
• LogD (pH = 7.4): 2.2650878
• Log P: 2.2660909
• 摩尔折射率: 119.9408 cm^3
• 极化性: 44.70839 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.287868

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.34
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5