N-[2-(2-chlorophenyl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 385765
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(Cl)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCc1ccccc1Cl)C
• InChI: InChI=1S/C18H26ClN3O2/c1-21(2)11-12-22-13-15(7-8-17(22)23)18(24)20-10-9-14-5-3-4-6-16(14)19/h3-6,15H,7-13H2,1-2H3,(H,20,24)
• InChIKey: PDUCUEDJVNINND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.153409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3348314
• LogD (pH = 7.4): 0.4204826
• Log P: 1.5198444
• 摩尔折射率: 96.7519 cm^3
• 极化性: 37.514965 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6