2-(5-methyl-1,2-oxazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 405116
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(noc(c1)C)C1N(Cc2cc(no2)c2ccccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-14-11-18(21-23-14)19-9-5-6-10-22(19)13-16-12-17(20-24-16)15-7-3-2-4-8-15/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3
• InChIKey: YBPCYGRGMIQUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2899425
• LogD (pH = 7.4): 3.5547993
• Log P: 3.664639
• 摩尔折射率: 93.2538 cm^3
• 极化性: 36.44689 Å^3
• 极化表面积: 55.3 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: 1.97
• LOG S: -2.23
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4