4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 647136
• 分子式: C16H17FN2
• 平均质量: 256.3179832
• 单一同位素质量: 256.13757677
• SMILES: N1(Cc2c(ccc(c2)C)F)CC(C1)c1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CC(C1)c1ccncc1)F
• InChI: InChI=1S/C16H17FN2/c1-12-2-3-16(17)14(8-12)9-19-10-15(11-19)13-4-6-18-7-5-13/h2-8,15H,9-11H2,1H3
• InChIKey: OWTUQJKFRHZDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2-fluoro-5-methylphenyl)methyl]azetidin-3-yl}pyridine
• 别名: 4-[1-(2-fluoro-5-methylbenzyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7867956
• LogD (pH = 7.4): 2.4819493
• Log P: 2.8546557
• 摩尔折射率: 75.1092 cm^3
• 极化性: 28.517223 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -0.72
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3