3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 441737
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C21H28N6O3/c1-16-20(24-30-23-16)21(29)27-10-4-5-17(15-27)7-8-19(28)26-13-11-25(12-14-26)18-6-2-3-9-22-18/h2-3,6,9,17H,4-5,7-8,10-15H2,1H3
• InChIKey: BILXTWLNQAFLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.049934506
• LogD (pH = 7.4): 0.8750368
• Log P: 0.91697294
• 摩尔折射率: 113.3217 cm^3
• 极化性: 41.80959 Å^3
• 极化表面积: 95.67 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: 0.07
• LOG S: -3.57
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5