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

• ChemBase编号: 583359
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: n1c(coc1C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C18H23FN2O/c1-14-20-18(13-22-14)12-21-10-2-3-16(11-21)5-4-15-6-8-17(19)9-7-15/h6-9,13,16H,2-5,10-12H2,1H3
• InChIKey: GLVFHOQGWVEJBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1214206
• LogD (pH = 7.4): 2.8618977
• Log P: 3.4420528
• 摩尔折射率: 85.3556 cm^3
• 极化性: 32.76754 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.16
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5