4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 591397
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CN(Cc2nc(on2)C2CCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-9-5-4-8-15(16)23-11-10-22(13-18(23)24)12-17-20-19(26-21-17)14-6-2-3-7-14/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3
• InChIKey: OYQXVPJEVOBKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.48244
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4430256
• LogD (pH = 7.4): 2.4450593
• Log P: 2.4450853
• 摩尔折射率: 97.7414 cm^3
• 极化性: 37.176254 Å^3
• 极化表面积: 71.7 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: 2.94
• LOG S: -4.31
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5