4-cyclopentyl-3-{[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 682664
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c2ncn(c2)C)nc(CC2N(C3CCCC3)CCNC2=O)on1
• Canonical SMILES: O=C1NCCN(C1Cc1onc(n1)c1ncn(c1)C)C1CCCC1
• InChI: InChI=1S/C16H22N6O2/c1-21-9-12(18-10-21)15-19-14(24-20-15)8-13-16(23)17-6-7-22(13)11-4-2-3-5-11/h9-11,13H,2-8H2,1H3,(H,17,23)
• InChIKey: PXXIFUNBTPPDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{[3-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.70396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49869543
• LogD (pH = 7.4): 0.95730335
• Log P: 1.1203356
• 摩尔折射率: 99.1268 cm^3
• 极化性: 34.038162 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.97
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4