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

• ChemBase编号: 368255
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(cc2)OCC)CC1)O)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-2-28-21-10-8-19(9-11-21)18-26-14-12-24(27,13-15-26)17-22-16-23(25-29-22)20-6-4-3-5-7-20/h3-11,16,27H,2,12-15,17-18H2,1H3
• InChIKey: RRELEKKPBJQNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0354834
• LogD (pH = 7.4): 2.793823
• Log P: 3.4576626
• 摩尔折射率: 114.9881 cm^3
• 极化性: 45.463177 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.0
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5