N-(1-benzothiophen-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase编号: 494955
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(CC(=O)NCc2cc3c(scc3)cc2)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C17H23N3OS/c1-19-6-7-20(2)15(12-19)10-17(21)18-11-13-3-4-16-14(9-13)5-8-22-16/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,18,21)
• InChIKey: CBFPYLVUPNFGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.867678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1514812
• LogD (pH = 7.4): 0.5728733
• Log P: 1.8292835
• 摩尔折射率: 91.164 cm^3
• 极化性: 36.605938 Å^3
• 极化表面积: 35.58 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: 2.27
• LOG S: -3.45
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4