1-(3,5-dimethylphenyl)-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 608191
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)CN(C(=O)Cc2cscc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H20N2O2S/c1-13-7-14(2)9-16(8-13)20-5-4-19(11-18(20)22)17(21)10-15-3-6-23-12-15/h3,6-9,12H,4-5,10-11H2,1-2H3
• InChIKey: NPGQYRMLBPAJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(3-thienylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30197
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6635146
• LogD (pH = 7.4): 2.6635146
• Log P: 2.6635146
• 摩尔折射率: 91.6782 cm^3
• 极化性: 34.830357 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3