2-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 600702
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-19-7-5-18(6-8-19)21-11-14-25(21)15-17-3-9-20(10-4-17)27-16-22(26)24-12-1-2-13-24/h3-10,21H,1-2,11-16H2
• InChIKey: ZYWYRYPCZMTNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)acetyl]pyrrolidine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2151012
• LogD (pH = 7.4): 2.8024669
• Log P: 3.0965385
• 摩尔折射率: 103.7007 cm^3
• 极化性: 39.934776 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6