4-(1H-imidazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 616778
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1onc(c1)c1ccccc1)n1cncc1
• InChI: InChI=1S/C19H20N4O3/c24-18(25)19(23-11-8-20-14-23)6-9-22(10-7-19)13-16-12-17(21-26-16)15-4-2-1-3-5-15/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,24,25)
• InChIKey: OSEHUHUADRYLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.576115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1743147
• LogD (pH = 7.4): -0.5646621
• Log P: -0.59398264
• 摩尔折射率: 96.1813 cm^3
• 极化性: 37.86576 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.68
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5