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

• ChemBase编号: 854513
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(coc1C)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C17H22N2O2/c1-13-4-3-5-17(10-13)21-16-6-8-19(9-7-16)11-15-12-20-14(2)18-15/h3-5,10,12,16H,6-9,11H2,1-2H3
• InChIKey: UFCSOMGKQLJBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84992254
• LogD (pH = 7.4): 2.1163728
• Log P: 2.2267032
• 摩尔折射率: 82.254 cm^3
• 极化性: 31.949537 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.29
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4