1-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 782413
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3/c23-15-17-8-6-16(7-9-17)14-20(25)22-12-2-1-4-18(22)10-13-21-11-3-5-19(21)24/h6-9,18,23H,1-5,10-15H2
• InChIKey: OLWFNXHRXCDICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[4-(hydroxymethyl)phenyl]acetyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 极化性: 37.683216 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.007479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92668843
• LogD (pH = 7.4): 0.9266886
• Log P: 0.9266886
• 摩尔折射率: 97.6603 cm^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.48