5-(3,3-diphenylpiperidin-1-yl)-5-oxopentanamide

• ChemBase编号: 402200
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c23-20(25)13-7-14-21(26)24-16-8-15-22(17-24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2,(H2,23,25)
• InChIKey: CYOOWNNGALXRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidin-1-yl)-5-oxopentanamide
• IUPAC传统名: 5-(3,3-diphenylpiperidin-1-yl)-5-oxopentanamide
• 别名: 5-(3,3-diphenylpiperidin-1-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.153152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7405002
• LogD (pH = 7.4): 2.7405005
• Log P: 2.7405005
• 摩尔折射率: 113.2719 cm^3
• 极化性: 40.029575 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.02
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6