{3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol

• ChemBase编号: 421317
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-14-18(13-26)20(24-28-14)21(27)25-9-7-16(8-10-25)19-12-17(22-23-19)11-15-5-3-2-4-6-15/h2-6,12,16,26H,7-11,13H2,1H3,(H,22,23)
• InChIKey: VCFZQPBSSWBRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {3-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• 别名: (3-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-methylisoxazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.590105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8364965
• LogD (pH = 7.4): 1.8369697
• Log P: 1.836976
• 摩尔折射率: 107.7063 cm^3
• 极化性: 39.63356 Å^3
• 极化表面积: 95.25 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: 2
• Log P: 0.21
• LOG S: -3.46
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5