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

• ChemBase编号: 849933
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(noc(c1)C)C1N(Cc2c(Cn3nccc3)cccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N4O/c1-16-13-19(22-25-16)20-9-4-5-11-23(20)14-17-7-2-3-8-18(17)15-24-12-6-10-21-24/h2-3,6-8,10,12-13,20H,4-5,9,11,14-15H2,1H3
• InChIKey: NLCMOCCISSKSDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5197754
• LogD (pH = 7.4): 3.1521769
• Log P: 3.4993498
• 摩尔折射率: 110.6861 cm^3
• 极化性: 37.67071 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.56
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5