3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 859910
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1C)C1CN(Cc2n(ccn2)CCC)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C15H23N5O/c1-3-7-20-9-6-16-14(20)11-19-8-4-5-13(10-19)15-17-12(2)21-18-15/h6,9,13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: OUCAFLDMJFUEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7060827
• LogD (pH = 7.4): 1.8118125
• Log P: 1.898645
• 摩尔折射率: 82.3752 cm^3
• 极化性: 30.830645 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.53
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5