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

• ChemBase编号: 434872
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(Cc2nc(on2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)17-19-7-10-23(17)13(3)18(24)22-8-5-15(6-9-22)11-16-20-14(4)25-21-16/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3
• InChIKey: OMJTUJXWIVXGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0990282
• LogD (pH = 7.4): 1.9887115
• Log P: 2.124425
• 摩尔折射率: 95.7982 cm^3
• 极化性: 36.063484 Å^3
• 极化表面积: 77.05 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: 1.06
• LOG S: -2.62
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5