4-[(5-acetylthiophen-3-yl)methyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 644227
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(C(C(=O)NCC1)C(C)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(C1C(=O)NCCN1Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C14H20N2O2S/c1-9(2)13-14(18)15-4-5-16(13)7-11-6-12(10(3)17)19-8-11/h6,8-9,13H,4-5,7H2,1-3H3,(H,15,18)
• InChIKey: KZQQQKDKVNHCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-3-isopropylpiperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-3-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.817211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2901365
• LogD (pH = 7.4): 1.5598267
• Log P: 1.5646228
• 摩尔折射率: 76.2174 cm^3
• 极化性: 29.482609 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4