4-[2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 484944
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C22H27FN2O2/c23-20-6-4-19(5-7-20)22-8-9-25(22)17-18-2-1-3-21(16-18)27-15-12-24-10-13-26-14-11-24/h1-7,16,22H,8-15,17H2
• InChIKey: BAQUWDSPUDQREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-[2-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32683527
• LogD (pH = 7.4): 3.0151577
• Log P: 3.3724923
• 摩尔折射率: 105.5531 cm^3
• 极化性: 40.943665 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.81
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7