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

• ChemBase编号: 356881
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCc1ccccc1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CCCc1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-24(19-22-18-23(25-28-22)21-11-5-2-6-12-21)13-16-26(17-14-24)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,18,27H,7,10,13-17,19H2
• InChIKey: VFEQYRQJEWQWCW-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-phenylpropyl)piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol
• 别名: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-(3-phenylpropyl)-4-piperidinol

理论计算性质

JChem

• 摩尔折射率: 113.1323 cm^3
• 极化性: 44.742287 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.293635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88036776
• LogD (pH = 7.4): 2.5416777
• Log P: 3.9917557

Provided by Chembridge

• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.51