3-methyl-3-phenyl-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 457094
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-3-8-16-13-17(20-23-16)18(22)21-12-7-11-19(2,14-21)15-9-5-4-6-10-15/h4-6,9-10,13H,3,7-8,11-12,14H2,1-2H3
• InChIKey: IKRJOYGGQNVDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-methyl-3-phenyl-1-[(5-propylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.91543
• LogD (pH = 7.4): 3.91543
• Log P: 3.91543
• 摩尔折射率: 91.3812 cm^3
• 极化性: 34.511414 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.38
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4