3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 498327
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1cccs1
• InChI: InChI=1S/C20H27N3OS/c1-17-4-2-5-18(16-17)23-13-11-22(12-14-23)10-8-20(24)21-9-7-19-6-3-15-25-19/h2-6,15-16H,7-14H2,1H3,(H,21,24)
• InChIKey: QSTFBBQNMLXHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.814526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9034822
• LogD (pH = 7.4): 2.6769989
• Log P: 3.4995759
• 摩尔折射率: 105.4487 cm^3
• 极化性: 40.056664 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7