1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 568943
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: c1(c(onc1C)C)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23FN2O/c1-13-17(14(2)22-20-13)12-21-9-7-15(8-10-21)11-16-5-3-4-6-18(16)19/h3-6,15H,7-12H2,1-2H3
• InChIKey: VZTIYFZUYIUGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6031754
• LogD (pH = 7.4): 2.356446
• Log P: 3.4685793
• 摩尔折射率: 87.3869 cm^3
• 极化性: 32.692593 Å^3
• 极化表面积: 29.27 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: 3.67
• LOG S: -3.37
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4