3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one

• ChemBase编号: 560865
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-2-19(27)15-6-5-11-26(14-15)22(28)10-9-20-24-25-21(29-20)12-16-13-23-18-8-4-3-7-17(16)18/h3-4,7-8,13,15,23H,2,5-6,9-12,14H2,1H3
• InChIKey: HQIORZLNVBENKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
• 别名: 1-(1-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 15.95975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8583684
• LogD (pH = 7.4): 1.8583685
• Log P: 1.8583685
• 摩尔折射率: 110.5882 cm^3
• 极化性: 42.799667 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -4.89
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6