2-phenyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 378107
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(onc1CCC)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C19H27N3O2/c1-2-6-18-20-19(24-21-18)14-22-11-9-16(10-12-22)17(23)13-15-7-4-3-5-8-15/h3-5,7-8,16-17,23H,2,6,9-14H2,1H3
• InChIKey: YRAODXPHRZEZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9593972
• LogD (pH = 7.4): 3.2009752
• Log P: 3.3036983
• 摩尔折射率: 95.9762 cm^3
• 极化性: 36.544777 Å^3
• 极化表面积: 62.39 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: 2.26
• LOG S: -3.38
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5