4-{2-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 693691
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(C2CC2)ocn1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H24N2O3/c23-17-10-5-14(6-11-17)4-9-16-3-1-2-12-22(16)20(24)18-19(15-7-8-15)25-13-21-18/h5-6,10-11,13,15-16,23H,1-4,7-9,12H2
• InChIKey: CTONCOIZGGXHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2865388
• LogD (pH = 7.4): 3.283209
• Log P: 3.2865815
• 摩尔折射率: 95.372 cm^3
• 极化性: 36.237793 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.96
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5