1-[2-(4,4-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one

• ChemBase编号: 392909
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(CC(=O)N2CCC(CC2)(c2ccccc2)c2ccccc2)C(=O)CCC1C
• Canonical SMILES: O=C(N1CCC(CC1)(c1ccccc1)c1ccccc1)CN1C(C)CCC1=O
• InChI: InChI=1S/C24H28N2O2/c1-19-12-13-22(27)26(19)18-23(28)25-16-14-24(15-17-25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19H,12-18H2,1H3
• InChIKey: BDUQFQDDJJXXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,4-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-[2-(4,4-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one
• 别名: 1-[2-(4,4-diphenyl-1-piperidinyl)-2-oxoethyl]-5-methyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.467201
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.884075
• LogD (pH = 7.4): 2.884075
• Log P: 2.884075
• 摩尔折射率: 121.1237 cm^3
• 极化性: 42.98491 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4