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

• ChemBase编号: 398503
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(noc1C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-14(2)20-23-21(27-24-20)15-9-11-25(12-10-15)19(26)8-7-16-13-22-18-6-4-3-5-17(16)18/h3-6,13-15,22H,7-12H2,1-2H3
• InChIKey: NPPKAOQVXUTSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7820885
• LogD (pH = 7.4): 3.7820888
• Log P: 3.7820888
• 摩尔折射率: 105.3475 cm^3
• 极化性: 40.884724 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5