N-[4-(3,3-diphenylpiperidin-1-yl)-4-oxobutan-2-yl]acetamide

• ChemBase编号: 477199
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CC(NC(=O)C)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C23H28N2O2/c1-18(24-19(2)26)16-22(27)25-15-9-14-23(17-25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18H,9,14-17H2,1-2H3,(H,24,26)
• InChIKey: RQEJMMGOCALMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,3-diphenylpiperidin-1-yl)-4-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[4-(3,3-diphenylpiperidin-1-yl)-4-oxobutan-2-yl]acetamide
• 别名: N-[3-(3,3-diphenylpiperidin-1-yl)-1-methyl-3-oxopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.830712
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8263159
• LogD (pH = 7.4): 2.826316
• Log P: 2.826316
• 摩尔折射率: 117.8771 cm^3
• 极化性: 41.87383 Å^3
• 极化表面积: 49.41 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: 3.15
• LOG S: -4.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5