1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 737887
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCC(=O)N1CC(c2n(ccn2)C)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-24-11-9-21-19(24)15-5-3-10-25(13-15)17(26)7-6-16-22-18(23-27-16)14-4-2-8-20-12-14/h2,4,8-9,11-12,15H,3,5-7,10,13H2,1H3
• InChIKey: RLGAVWIDLYNPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-(5-{3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5268515
• LogD (pH = 7.4): 1.2178634
• Log P: 1.2493582
• 摩尔折射率: 110.8123 cm^3
• 极化性: 38.223217 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5