5-methyl-1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one

• ChemBase编号: 792689
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-19(16-7-3-2-4-8-16)11-9-17(22)21(15-19)14-10-18(23)20-12-5-6-13-20/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: HXCMYEBMOKUKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7266159
• LogD (pH = 7.4): 1.7266161
• Log P: 1.7266161
• 摩尔折射率: 90.6609 cm^3
• 极化性: 35.22498 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: 2.56
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4