3-({[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 830836
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-21(20-13-19(23-27-20)17-6-2-1-3-7-17)24-11-8-18(9-12-24)26-15-16-5-4-10-22-14-16/h1-7,10,13-14,18H,8-9,11-12,15H2
• InChIKey: NXQOSXAFGDZWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.996698
• LogD (pH = 7.4): 2.056022
• Log P: 2.0568473
• 摩尔折射率: 101.9447 cm^3
• 极化性: 39.807114 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5