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

• ChemBase编号: 609457
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C17H21N3O3/c1-12-16(13(2)23-19-12)17(21)20-9-5-7-15(10-20)22-11-14-6-3-4-8-18-14/h3-4,6,8,15H,5,7,9-11H2,1-2H3
• InChIKey: GIAVLDBDGZZRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(3,5-dimethyl-4-isoxazolyl)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): 0.96542805
• LogD (pH = 7.4): 0.97347313
• Log P: 0.9735767
• 摩尔折射率: 86.3012 cm^3
• 极化性: 32.41726 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4