3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 398040
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2n(cnc2)C(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-13(2)8-17-20-18(24-21-17)15-6-5-7-22(10-15)11-16-9-19-12-23(16)14(3)4/h9,12-15H,5-8,10-11H2,1-4H3
• InChIKey: CFHHMMFUCDSYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 1-[(3-isopropylimidazol-4-yl)methyl]-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47777882
• LogD (pH = 7.4): 2.1973734
• Log P: 2.872449
• 摩尔折射率: 96.597 cm^3
• 极化性: 36.343502 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.11
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6