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

• ChemBase编号: 399347
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(c2oc(nn2)CCC)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-6-16-20-21-18(24-16)23-11-9-13(10-12-23)17-19-14-7-4-5-8-15(14)22(17)2/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: GRTBOHRVHZSQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4255943
• LogD (pH = 7.4): 2.905507
• Log P: 2.9178498
• 摩尔折射率: 94.5982 cm^3
• 极化性: 36.08713 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4