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

• ChemBase编号: 731751
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1C1CCN(Cc2ncc[nH]2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H21N5O/c1-10(2)13-17-14(20-18-13)11-3-7-19(8-4-11)9-12-15-5-6-16-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,15,16)
• InChIKey: JWJSUTKZVJHPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79589015
• LogD (pH = 7.4): 1.7896712
• Log P: 1.859757
• 摩尔折射率: 77.5613 cm^3
• 极化性: 29.073418 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.88
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4