2-(3-fluorophenyl)-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyridine

• ChemBase编号: 449903
• 分子式: C22H19FN2O2
• 平均质量: 362.3968632
• 单一同位素质量: 362.14305608
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H19FN2O2/c1-15-4-2-7-19(10-15)27-20-13-25(14-20)22(26)17-8-9-21(24-12-17)16-5-3-6-18(23)11-16/h2-12,20H,13-14H2,1H3
• InChIKey: DHJKRPWQHGNVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyridine
• 别名: 2-(3-fluorophenyl)-5-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.27405
• LogD (pH = 7.4): 4.275044
• Log P: 4.2750564
• 摩尔折射率: 101.0481 cm^3
• 极化性: 39.693523 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4