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

• ChemBase编号: 344673
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1CN(c2oc(nn2)CCC)CCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-7-16-20-21-18(24-16)23-11-6-8-13(12-23)17-19-14-9-4-5-10-15(14)22(17)2/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3
• InChIKey: KPBVSOVPTQFPAI-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-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6444948
• LogD (pH = 7.4): 3.0640116
• Log P: 3.0737572
• 摩尔折射率: 94.4442 cm^3
• 极化性: 36.08696 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: 2.69
• LOG S: -3.87
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4