1,7-dimethyl-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 434115
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)19-22-20(27-23-19)16-9-6-10-25(12-16)21(26)17-11-15-8-5-7-14(3)18(15)24(17)4/h5,7-8,11,13,16H,6,9-10,12H2,1-4H3
• InChIKey: XSGGTBCIQBJAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1,7-dimethylindole
• 别名: 2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1,7-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0423226
• LogD (pH = 7.4): 4.0423226
• Log P: 4.0423226
• 摩尔折射率: 106.3565 cm^3
• 极化性: 40.51783 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3