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

• ChemBase编号: 625445
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-16-20-13(2)17(24-16)18(22)21-9-5-7-15(11-21)23-12-14-6-4-8-19-10-14/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3
• InChIKey: JDFSOSHMYRXGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-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): 0.9533422
• LogD (pH = 7.4): 1.0126659
• Log P: 1.0134913
• 摩尔折射率: 89.8862 cm^3
• 极化性: 34.253002 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: -0.32
• LOG S: -1.34
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5