2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-hydroxy-4H-pyran-4-one

• ChemBase编号: 632116
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(cc(=O)c(co1)O)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-18-12-20(28-13-19(18)26)21(27)24-8-6-15(7-9-24)17-11-16(22-23-17)10-14-4-2-1-3-5-14/h1-5,11-13,15,26H,6-10H2,(H,22,23)
• InChIKey: PUGUTIUZNYLBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-hydroxy-4H-pyran-4-one
• IUPAC传统名: 2-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-hydroxypyran-4-one
• 别名: 2-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-hydroxy-4H-pyran-4-one

理论计算性质

JChem

• 摩尔折射率: 106.5647 cm^3
• 极化性: 39.42095 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.287261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.994971
• LogD (pH = 7.4): 1.9899234
• Log P: 1.9955218

Provided by Chembridge

• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.96