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

• ChemBase编号: 538644
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(noc1CCC(=O)N1CCC(c2n(ccn2)CC)CC1)c1ccncc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-2-25-14-11-22-20(25)16-7-12-26(13-8-16)18(27)4-3-17-23-19(24-28-17)15-5-9-21-10-6-15/h5-6,9-11,14,16H,2-4,7-8,12-13H2,1H3
• InChIKey: RLQIGIGLOZVUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 4-(5-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-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): 0.73579085
• LogD (pH = 7.4): 1.4217578
• Log P: 1.4532026
• 摩尔折射率: 115.7149 cm^3
• 极化性: 40.058308 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6