3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 356947
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H35N5O2/c32-26(31-16-6-7-20(19-31)18-30-14-4-1-5-15-30)13-12-25-29-28-24(33-25)11-10-21-17-27-23-9-3-2-8-22(21)23/h2-3,8-9,17,20,27H,1,4-7,10-16,18-19H2
• InChIKey: XGQZSOCSKVNIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 3-[2-(5-{3-oxo-3-[3-(1-piperidinylmethyl)-1-piperidinyl]propyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9854669
• LogD (pH = 7.4): 0.21881814
• Log P: 2.4230876
• 摩尔折射率: 131.0956 cm^3
• 极化性: 50.817616 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.29
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 8