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

• ChemBase编号: 643015
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCO)CC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C24H26ClN3O4/c1-2-26(12-13-29)22(30)16-6-5-11-27(15-16)20-10-4-9-19-21(20)24(32)28(23(19)31)18-8-3-7-17(25)14-18/h3-4,7-10,14,16,29H,2,5-6,11-13,15H2,1H3
• InChIKey: QDRGBIMSMGATEK-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-ethyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-hydroxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.823263
• LogD (pH = 7.4): 2.8232794
• Log P: 2.8232796
• 摩尔折射率: 124.1069 cm^3
• 极化性: 46.65334 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.99
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5