4-(3-benzyl-1H-pyrazol-5-yl)-1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine

• ChemBase编号: 758284
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-11-19(26-23-14)20(25)24-9-7-16(8-10-24)18-13-17(21-22-18)12-15-5-3-2-4-6-15/h2-6,13,16,19H,7-12H2,1H3,(H,21,22)
• InChIKey: DGBHQBHLSHWCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine
• 别名: 4-(3-benzyl-1H-pyrazol-5-yl)-1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.520896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.138385
• LogD (pH = 7.4): 2.1454508
• Log P: 2.1455417
• 摩尔折射率: 99.8255 cm^3
• 极化性: 38.078064 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4