1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 327758
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C(=O)CCC1)CCN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)CCN1CCCC1=O
• InChI: InChI=1S/C19H27FN2O/c20-18-9-7-16(8-10-18)5-6-17-3-1-11-21(15-17)13-14-22-12-2-4-19(22)23/h7-10,17H,1-6,11-15H2
• InChIKey: RCJBEOLLICOBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]-1-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): -0.17847331
• LogD (pH = 7.4): 1.3941108
• Log P: 3.0436935
• 摩尔折射率: 91.3007 cm^3
• 极化性: 35.11859 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6