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

• ChemBase编号: 518187
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CCC1)C1CN(CCOc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H23FN2O2/c18-14-5-7-16(8-6-14)22-12-11-19-9-1-3-15(13-19)20-10-2-4-17(20)21/h5-8,15H,1-4,9-13H2
• InChIKey: RNCSGGZUXPMMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53964454
• LogD (pH = 7.4): 1.2230241
• Log P: 1.9150274
• 摩尔折射率: 83.1535 cm^3
• 极化性: 32.20909 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5