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

• ChemBase编号: 526256
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: n1c(coc1C)CN1C(CCc2ccccc2)CCCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C18H24N2O/c1-15-19-17(14-21-15)13-20-12-6-5-9-18(20)11-10-16-7-3-2-4-8-16/h2-4,7-8,14,18H,5-6,9-13H2,1H3
• InChIKey: QFRDELOMDPKDFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7890984
• LogD (pH = 7.4): 2.5632317
• Log P: 3.4289067
• 摩尔折射率: 85.0094 cm^3
• 极化性: 33.12774 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: 3.22
• LOG S: -3.02
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5