2-(5-methyl-1,2-oxazol-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 645758
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(noc(c1)C)C1N(Cc2cc(n3nccc3)ccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-15-12-18(21-24-15)19-8-2-3-10-22(19)14-16-6-4-7-17(13-16)23-11-5-9-20-23/h4-7,9,11-13,19H,2-3,8,10,14H2,1H3
• InChIKey: IQJSGKLGEQYEPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.479861
• LogD (pH = 7.4): 3.100646
• Log P: 3.4328353
• 摩尔折射率: 95.5318 cm^3
• 极化性: 36.591385 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.6
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4