1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 390740
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1cccc(c1)Cl)NC1CC1
• InChI: InChI=1S/C23H22ClN3O3/c24-15-5-1-6-17(12-15)27-22(29)18-7-2-8-19(20(18)23(27)30)26-11-3-4-14(13-26)21(28)25-16-9-10-16/h1-2,5-8,12,14,16H,3-4,9-11,13H2,(H,25,28)
• InChIKey: DZNQBLIJCQLLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)-1,3-dioxoisoindol-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-cyclopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.848673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3984456
• LogD (pH = 7.4): 3.398462
• Log P: 3.3984623
• 摩尔折射率: 115.3805 cm^3
• 极化性: 43.451237 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: 3.88
• LOG S: -5.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4