1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 823653
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H25ClN4O/c1-3-4-8-16-19-14(17(18)20-16)11-22-9-6-5-7-15(22)13-10-12(2)23-21-13/h10,15H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: DJSCALJWBJBAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.317891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9448187
• LogD (pH = 7.4): 3.3334363
• Log P: 3.341812
• 摩尔折射率: 92.6782 cm^3
• 极化性: 35.528667 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.11
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6