3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 628017
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC(Cc2nccnc2)C)CC1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-17-4-3-5-20(14-17)26-12-10-25(11-13-26)9-6-21(27)24-18(2)15-19-16-22-7-8-23-19/h3-5,7-8,14,16,18H,6,9-13,15H2,1-2H3,(H,24,27)
• InChIKey: WAJBXXREBVZUOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9365726
• LogD (pH = 7.4): 0.83383524
• Log P: 1.597748
• 摩尔折射率: 107.9756 cm^3
• 极化性: 41.45615 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7