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

• ChemBase编号: 634859
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCn1nccc1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CCCn1cccn1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-21(17-19-16-20(23-27-19)18-6-2-1-3-7-18)8-14-24(15-9-21)11-5-13-25-12-4-10-22-25/h1-4,6-7,10,12,16,26H,5,8-9,11,13-15,17H2
• InChIKey: BWVJMTPMEKGIJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2238094
• LogD (pH = 7.4): 0.4718878
• Log P: 1.8235935
• 摩尔折射率: 117.0215 cm^3
• 极化性: 41.50066 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.5
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7