4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 466925
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)c1ccn[nH]1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-23(15-19-14-21(26-30-19)17-4-2-1-3-5-17)9-12-27(13-10-23)16-18-6-7-22(29-18)20-8-11-24-25-20/h1-8,11,14,28H,9-10,12-13,15-16H2,(H,24,25)
• InChIKey: IEIUOJVERZUUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol
• 别名: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.223845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33868954
• LogD (pH = 7.4): 1.4226619
• Log P: 2.1101842
• 摩尔折射率: 114.7458 cm^3
• 极化性: 45.718086 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.22
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6