3-(1H-imidazol-1-ylmethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 735601
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(onc(c1)C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C14H20N4O/c1-12-7-14(19-16-12)10-17-5-2-3-13(8-17)9-18-6-4-15-11-18/h4,6-7,11,13H,2-3,5,8-10H2,1H3
• InChIKey: JVOCPPYVNFZKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-[(3-methylisoxazol-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): -2.228122
• LogD (pH = 7.4): -0.2655458
• Log P: 0.7478053
• 摩尔折射率: 74.6034 cm^3
• 极化性: 28.090254 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: 0.37
• LOG S: -0.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4