2-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 536739
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(cc(o1)CN1CCC(Oc2ncccn2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H20N4O2/c1-2-5-15(6-3-1)18-13-17(25-22-18)14-23-11-7-16(8-12-23)24-19-20-9-4-10-21-19/h1-6,9-10,13,16H,7-8,11-12,14H2
• InChIKey: DBEJMBJHSZIFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51135623
• LogD (pH = 7.4): 2.2000818
• Log P: 2.6397517
• 摩尔折射率: 95.2789 cm^3
• 极化性: 37.599106 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.1
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5