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

• ChemBase编号: 411088
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCn2cccc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCn1cccc1
• InChI: InChI=1S/C20H28N4O/c1-18-5-4-6-19(17-18)24-15-13-23(14-16-24)11-7-20(25)21-8-12-22-9-2-3-10-22/h2-6,9-10,17H,7-8,11-16H2,1H3,(H,21,25)
• InChIKey: XEEOYDKVELTDBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.989914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08274777
• LogD (pH = 7.4): 1.8562645
• Log P: 2.678841
• 摩尔折射率: 102.8253 cm^3
• 极化性: 39.122074 Å^3
• 极化表面积: 40.51 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: 2.45
• LOG S: -3.77
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 7