1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 643772
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)17-20-18(27-23-17)14-6-5-9-25(10-14)11-16-21-22-19(26-16)15-8-7-13(3)24(15)4/h7-8,12,14H,5-6,9-11H2,1-4H3
• InChIKey: YPJIESGFDBXPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5758865
• LogD (pH = 7.4): 2.1473508
• Log P: 2.423067
• 摩尔折射率: 115.1624 cm^3
• 极化性: 38.88515 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.01
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 5