1-(2-{1-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 531047
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-5-2-1-4-15(16)18(24)19(25)22-12-8-14(9-13-22)7-11-21-10-3-6-17(21)23/h1-2,4-5,14,18,24H,3,6-13H2
• InChIKey: JGPNJWWXAKWGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4482088
• LogD (pH = 7.4): 1.4482027
• Log P: 1.4482089
• 摩尔折射率: 97.2378 cm^3
• 极化性: 37.74353 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: 1.76
• LOG S: -3.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5