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

• ChemBase编号: 768572
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(oc(nn1)C1CC1)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1nnc(o1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-12-3-4-14(9-13(12)2)10-21-7-8-22(11-16(21)23)18-20-19-17(24-18)15-5-6-15/h3-4,9,15H,5-8,10-11H2,1-2H3
• InChIKey: FNAFOSAYCSRJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.389475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.348024
• LogD (pH = 7.4): 2.3480241
• Log P: 2.3480241
• 摩尔折射率: 93.1516 cm^3
• 极化性: 34.120674 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.01
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4