(1-methyl-1H-imidazol-2-yl)({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl})methanol

• ChemBase编号: 728352
• 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(Cc2cc(no2)c2ccccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-23-12-9-21-20(23)19(25)16-7-10-24(11-8-16)14-17-13-18(22-26-17)15-5-3-2-4-6-15/h2-6,9,12-13,16,19,25H,7-8,10-11,14H2,1H3
• InChIKey: MSBIOIHERVRAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59857297
• LogD (pH = 7.4): 1.4198912
• Log P: 2.125727
• 摩尔折射率: 100.7631 cm^3
• 极化性: 39.736797 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: 0.99
• LOG S: -1.61
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5