methyl 6-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 756388
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O2/c1-22-17(21)15-4-2-3-14(19-15)11-20-10-9-16(20)12-5-7-13(18)8-6-12/h2-8,16H,9-11H2,1H3
• InChIKey: FFSMLSRJHBUZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.271231
• LogD (pH = 7.4): 2.7710059
• Log P: 2.7831461
• 摩尔折射率: 80.9705 cm^3
• 极化性: 31.2716 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5