1-[(3,4-dimethylphenyl)methyl]-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 456046
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)Cc2cscc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C19H22N2O2S/c1-14-3-4-16(9-15(14)2)11-20-6-7-21(12-19(20)23)18(22)10-17-5-8-24-13-17/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: IAHMERVDUMAYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(3-thienylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7300293
• LogD (pH = 7.4): 2.7300293
• Log P: 2.7300293
• 摩尔折射率: 96.5132 cm^3
• 极化性: 36.678383 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4