5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine

• ChemBase编号: 619277
• 分子式: C14H20FN3
• 平均质量: 249.3271032
• 单一同位素质量: 249.16412588
• SMILES: N1(c2ncc(cc2)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Fc1ccc(nc1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C14H20FN3/c1-11-4-2-3-7-18(11)13-9-17(10-13)14-6-5-12(15)8-16-14/h5-6,8,11,13H,2-4,7,9-10H2,1H3
• InChIKey: UCVOELBYLSLQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine
• IUPAC传统名: 5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine
• 别名: 5-fluoro-2-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11315092
• LogD (pH = 7.4): 1.8873458
• Log P: 2.7746046
• 摩尔折射率: 71.1407 cm^3
• 极化性: 26.867441 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.04
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2