4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 789307
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n(ccn1)CCOC)C1CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H24N4O2/c1-13-18-15(12-22-13)11-19-6-3-14(4-7-19)16-17-5-8-20(16)9-10-21-2/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3
• InChIKey: OBYAKVXLQBBDMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1207993
• LogD (pH = 7.4): 0.15159364
• Log P: 0.51206803
• 摩尔折射率: 84.3605 cm^3
• 极化性: 32.39699 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -0.29
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6