2-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethan-1-ol

• ChemBase编号: 736801
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H26N2O3/c1-2-6-19-17(14-21-25-19)20(24)22-11-9-16(10-12-22)18(23)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,23H,2,6,9-13H2,1H3
• InChIKey: TVEVGHLZLKYLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-phenyl-1-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethanol
• 别名: 2-phenyl-1-{1-[(5-propyl-4-isoxazolyl)carbonyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6539972
• LogD (pH = 7.4): 2.6539977
• Log P: 2.6539977
• 摩尔折射率: 98.2266 cm^3
• 极化性: 36.900993 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6