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

• ChemBase编号: 818796
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(oc(nn1)CCC)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H23N5O/c1-3-4-16-21-22-18(24-16)23-9-7-13(8-10-23)17-19-14-6-5-12(2)11-15(14)20-17/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,20)
• InChIKey: ZCPOCFABHMVDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.346213
• LogD (pH = 7.4): 3.1647785
• Log P: 3.207595
• 摩尔折射率: 94.7427 cm^3
• 极化性: 36.088436 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4