N-{3-[5-(piperazin-1-ylmethyl)thiophen-3-yl]phenyl}acetamide

• ChemBase编号: 601427
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(cc(sc1)CN1CCNCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C17H21N3OS/c1-13(21)19-16-4-2-3-14(9-16)15-10-17(22-12-15)11-20-7-5-18-6-8-20/h2-4,9-10,12,18H,5-8,11H2,1H3,(H,19,21)
• InChIKey: MBXWJOYUBIJGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(piperazin-1-ylmethyl)thiophen-3-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[5-(piperazin-1-ylmethyl)thiophen-3-yl]phenyl}acetamide
• 别名: N-{3-[5-(piperazin-1-ylmethyl)-3-thienyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.205275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0664295
• LogD (pH = 7.4): 0.28195485
• Log P: 2.1765313
• 摩尔折射率: 92.2452 cm^3
• 极化性: 36.350418 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.66
• LOG S: -2.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4