1-{2-[1-(2-hydroxy-2-phenylacetyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 664294
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1ccccc1)O
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-17-7-4-11-20(17)12-8-15-9-13-21(14-10-15)19(24)18(23)16-5-2-1-3-6-16/h1-3,5-6,15,18,23H,4,7-14H2
• InChIKey: XMHDFYONEOGDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8441642
• LogD (pH = 7.4): 0.84416044
• Log P: 0.84416425
• 摩尔折射率: 92.433 cm^3
• 极化性: 35.846138 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5