N-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2-methylpropanamide

• ChemBase编号: 340097
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18(2)22(27)24-16-21(26)25-15-9-14-23(17-25,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,18H,9,14-17H2,1-2H3,(H,24,27)
• InChIKey: ZTIUEVOSCJDUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2-methylpropanamide
• IUPAC传统名: N-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2-methylpropanamide
• 别名: N-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.297853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4162505
• LogD (pH = 7.4): 3.41625
• Log P: 3.4162505
• 摩尔折射率: 117.9603 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: 3.9
• LOG S: -5.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5