4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 431756
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C(=O)(N1CCN(Cc2cc(sc2)C(=O)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(c1)C(=O)C)N(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-11(18)13-8-12(10-20-13)9-16-4-6-17(7-5-16)14(19)15(2)3/h8,10H,4-7,9H2,1-3H3
• InChIKey: UVMXRRHLALMELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34849483
• LogD (pH = 7.4): 0.5693062
• Log P: 0.57299197
• 摩尔折射率: 80.6848 cm^3
• 极化性: 30.631992 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3