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

• ChemBase编号: 445198
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c1-2-4-17-16(12-20-24-17)18(22)21-9-6-15(7-10-21)23-13-14-5-3-8-19-11-14/h3,5,8,11-12,15H,2,4,6-7,9-10,13H2,1H3
• InChIKey: QKNFZFAFRZFNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(5-propyl-4-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): 1.2102733
• LogD (pH = 7.4): 1.2695974
• Log P: 1.2704228
• 摩尔折射率: 91.5777 cm^3
• 极化性: 34.327305 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6