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

• ChemBase编号: 479232
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(no1)C)C1N(Cc2n(ccn2)CCC)CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C15H23N5O/c1-3-8-19-10-7-16-14(19)11-20-9-5-4-6-13(20)15-17-12(2)18-21-15/h7,10,13H,3-6,8-9,11H2,1-2H3
• InChIKey: SLMVVDFFQYCZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-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): 1.5254235
• LogD (pH = 7.4): 2.1668828
• Log P: 2.188908
• 摩尔折射率: 82.1192 cm^3
• 极化性: 30.906363 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: 1.6
• LOG S: -1.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5