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

• ChemBase编号: 662691
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCC(=O)N1CCC(c2n(ccn2)C)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c1-24-13-10-21-19(24)15-6-11-25(12-7-15)17(26)3-2-16-22-18(23-27-16)14-4-8-20-9-5-14/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3
• InChIKey: SHQXWVJQFSNQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-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-methylimidazol-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-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): 0.37120873
• LogD (pH = 7.4): 1.0701017
• Log P: 1.1034185
• 摩尔折射率: 110.9663 cm^3
• 极化性: 38.221794 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: 0.98
• LOG S: -2.71
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5