1-{2-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 446692
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC(CC1)CCN1CCCC1=O)Cl
• InChI: InChI=1S/C18H22ClFN2O2/c19-16-4-3-14(20)12-15(16)18(24)22-10-6-13(7-11-22)5-9-21-8-1-2-17(21)23/h3-4,12-13H,1-2,5-11H2
• InChIKey: PUIISBBXTUZIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(2-chloro-5-fluorobenzoyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.325904
• LogD (pH = 7.4): 2.325904
• Log P: 2.325904
• 摩尔折射率: 92.0646 cm^3
• 极化性: 34.785282 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: 2.08
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4