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

• ChemBase编号: 766772
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C17H21N3O3/c1-2-3-15-12-16(19-23-15)17(21)20-10-6-14(7-11-20)22-13-4-8-18-9-5-13/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3
• InChIKey: QIYCCLCBLUNMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9026101
• LogD (pH = 7.4): 1.5799513
• Log P: 1.6228251
• 摩尔折射率: 86.1018 cm^3
• 极化性: 32.48434 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: 0.88
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5