4-(1H-imidazol-1-ylmethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 701027
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H20N4O3/c24-18(16-12-17(26-21-16)15-4-2-1-3-5-15)23-9-6-19(25,7-10-23)13-22-11-8-20-14-22/h1-5,8,11-12,14,25H,6-7,9-10,13H2
• InChIKey: AIAHDVCKECBGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20734735
• LogD (pH = 7.4): 0.6718383
• Log P: 0.73761564
• 摩尔折射率: 96.5679 cm^3
• 极化性: 37.38267 Å^3
• 极化表面积: 84.39 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.75
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4