1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 666080
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-21-17(13-24-14)12-23-9-5-8-16(11-23)19-18(10-20-22-19)15-6-3-2-4-7-15/h2-4,6-7,10,13,16H,5,8-9,11-12H2,1H3,(H,20,22)
• InChIKey: FCSPGUWHFVAMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.399267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19245042
• LogD (pH = 7.4): 1.5557407
• Log P: 2.1672733
• 摩尔折射率: 94.6935 cm^3
• 极化性: 37.201572 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.26
• LOG S: -2.47
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4