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

• ChemBase编号: 644631
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3/c23-15-18-5-3-17(4-6-18)14-20(25)22-12-8-16(9-13-22)7-11-21-10-1-2-19(21)24/h3-6,16,23H,1-2,7-15H2
• InChIKey: BLZCJAJUVFDBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7919729
• LogD (pH = 7.4): 0.79197294
• Log P: 0.791973
• 摩尔折射率: 97.9107 cm^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6