1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 749537
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: N1(C(=O)Cc2onc(c2)C)C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)Cc1onc(c1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O3/c1-15-13-18(29-24-15)14-20(27)25-11-3-2-5-19(25)21(28)23-16-6-8-17(9-7-16)26-12-4-10-22-26/h4,6-10,12-13,19H,2-3,5,11,14H2,1H3,(H,23,28)
• InChIKey: XMYZJZJGIXZCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3-methylisoxazol-5-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.341101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7276845
• LogD (pH = 7.4): 1.7277457
• Log P: 1.7277465
• 摩尔折射率: 109.5031 cm^3
• 极化性: 41.166557 Å^3
• 极化表面积: 93.26 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: 1.15
• LOG S: -3.05
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5