1-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 637196
• 分子式: C16H18ClFN2O
• 平均质量: 308.7783232
• 单一同位素质量: 308.10916911
• SMILES: c1(noc(c1)C)C1N(Cc2c(cc(cc2)F)Cl)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C16H18ClFN2O/c1-11-8-15(19-21-11)16-4-2-3-7-20(16)10-12-5-6-13(18)9-14(12)17/h5-6,8-9,16H,2-4,7,10H2,1H3
• InChIKey: CZPUBYHSIVHZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-(2-chloro-4-fluorobenzyl)-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4555235
• LogD (pH = 7.4): 4.075818
• Log P: 4.0937634
• 摩尔折射率: 82.1913 cm^3
• 极化性: 31.072172 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.76
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3