1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 499831
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(C)C)CCC1)C1CC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)21-18(24)13-5-4-10-22(11-13)16-7-3-6-15-17(16)20(26)23(19(15)25)14-8-9-14/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,21,24)
• InChIKey: LYHMJCSTTVEPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-isopropylpiperidine-3-carboxamide
• 别名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.104162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9098034
• LogD (pH = 7.4): 1.9098415
• Log P: 1.909842
• 摩尔折射率: 99.9655 cm^3
• 极化性: 37.144115 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3