4-(3,3-diphenylpiperidin-1-yl)-4-oxobutanamide

• ChemBase编号: 440711
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c22-19(24)12-13-20(25)23-15-7-14-21(16-23,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H2,22,24)
• InChIKey: POJBMMXHTJMOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidin-1-yl)-4-oxobutanamide
• IUPAC传统名: 4-(3,3-diphenylpiperidin-1-yl)-4-oxobutanamide
• 别名: 4-(3,3-diphenylpiperidin-1-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.233818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2959316
• LogD (pH = 7.4): 2.2959316
• Log P: 2.2959316
• 摩尔折射率: 108.6709 cm^3
• 极化性: 38.18557 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.5
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5