3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 633052
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(c2c(OC)cccc2)CCN(CCC(=O)NCc2sccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-24-18-7-3-2-6-17(18)22-12-10-21(11-13-22)9-8-19(23)20-15-16-5-4-14-25-16/h2-7,14H,8-13,15H2,1H3,(H,20,23)
• InChIKey: LQQCKUNFGZUACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.259672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3021335
• LogD (pH = 7.4): 2.0231717
• Log P: 2.5398219
• 摩尔折射率: 102.0053 cm^3
• 极化性: 38.97098 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7