4-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 677631
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1C1CCN(C(=O)N(C)C)CC1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cccc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C18H21N5O2/c1-22(2)18(24)23-10-7-12(8-11-23)17-20-16(21-25-17)14-4-3-5-15-13(14)6-9-19-15/h3-6,9,12,19H,7-8,10-11H2,1-2H3
• InChIKey: AQNIPFNCEJXNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.955229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.414122
• LogD (pH = 7.4): 2.414122
• Log P: 2.414122
• 摩尔折射率: 106.08 cm^3
• 极化性: 37.26795 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2