N-(3,3-diphenylpropyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 382634
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: N1(C(=O)CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H31N3O2/c32-27-15-14-24(21-31(27)20-17-25-13-7-8-18-29-25)28(33)30-19-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,18,24,26H,14-17,19-21H2,(H,30,33)
• InChIKey: HAFZRFLOKBKDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.647264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5438592
• LogD (pH = 7.4): 3.5872478
• Log P: 3.5878322
• 摩尔折射率: 129.8055 cm^3
• 极化性: 50.575634 Å^3
• 极化表面积: 62.3 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: 3.3
• LOG S: -5.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9