1-{4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 462933
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(scc(c1)CN1CC(N(CC1)C)c1ccccc1)C(=O)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N2OS/c1-14(21)18-10-15(13-22-18)11-20-9-8-19(2)17(12-20)16-6-4-3-5-7-16/h3-7,10,13,17H,8-9,11-12H2,1-2H3
• InChIKey: QXMXMHRMVLLYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-2-thienyl}ethanone

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): 1.0588942
• LogD (pH = 7.4): 2.6817703
• Log P: 3.0165312
• 摩尔折射率: 92.2263 cm^3
• 极化性: 35.697 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 1.55
• LOG S: -1.81
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4