(1-methyl-1H-imidazol-2-yl)({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl})methanol

• ChemBase编号: 520588
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(oc2)c2ccccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-23-12-9-21-19(23)18(25)15-7-10-24(11-8-15)13-17-14-26-20(22-17)16-5-3-2-4-6-16/h2-6,9,12,14-15,18,25H,7-8,10-11,13H2,1H3
• InChIKey: GPWNUWQKJJFNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21994366
• LogD (pH = 7.4): 1.5873595
• Log P: 1.8562384
• 摩尔折射率: 109.9682 cm^3
• 极化性: 39.05477 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.19
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5