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

• ChemBase编号: 393312
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-27(2)17-18-28-19-22(13-14-24(28)29)25(30)26-16-15-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-23H,13-19H2,1-2H3,(H,26,30)
• InChIKey: YSKWTLFKEWSYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07348434
• LogD (pH = 7.4): 1.6818297
• Log P: 2.7811913
• 摩尔折射率: 121.1917 cm^3
• 极化性: 47.088448 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8