1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 544827
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-14-11-18(27-21-14)19(24)23-9-7-20(25,8-10-23)13-16-12-17(22-26-16)15-5-3-2-4-6-15/h2-6,11-12,25H,7-10,13H2,1H3
• InChIKey: UPVBEZYCOMAJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(3-methylisoxazol-5-yl)carbonyl]-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0310336
• LogD (pH = 7.4): 1.0310382
• Log P: 1.0310383
• 摩尔折射率: 100.0164 cm^3
• 极化性: 38.321205 Å^3
• 极化表面积: 92.6 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: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.99
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 4