3-methyl-1-(2-methylpropyl)-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazin-2-one

• ChemBase编号: 705387
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCCc1nc(no1)c1ccncc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)13-24-11-12-25(15(3)20(24)27)18(26)6-4-5-17-22-19(23-28-17)16-7-9-21-10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3
• InChIKey: KZRZGXJSZUIRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-{4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7956964
• LogD (pH = 7.4): 1.7962458
• Log P: 1.7962527
• 摩尔折射率: 115.4482 cm^3
• 极化性: 40.47402 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7