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

• ChemBase编号: 532053
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1C1CCCC1)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-8-4-7-15(11-16)23-10-9-22(13-18(23)24)12-17-20-19(26-21-17)14-5-2-3-6-14/h4,7-8,11,14H,2-3,5-6,9-10,12-13H2,1H3
• InChIKey: JXWREIHWKXTOHY-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-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.524395
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.442198
• LogD (pH = 7.4): 2.4450488
• Log P: 2.4450853
• 摩尔折射率: 97.7414 cm^3
• 极化性: 37.174915 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: 2.77
• LOG S: -4.16
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5