3-[4-(3-methylphenyl)piperazin-1-yl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide

• ChemBase编号: 779552
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC(CCn2nccc2)C)CC1
• Canonical SMILES: CC(NC(=O)CCN1CCN(CC1)c1cccc(c1)C)CCn1cccn1
• InChI: InChI=1S/C21H31N5O/c1-18-5-3-6-20(17-18)25-15-13-24(14-16-25)11-8-21(27)23-19(2)7-12-26-10-4-9-22-26/h3-6,9-10,17,19H,7-8,11-16H2,1-2H3,(H,23,27)
• InChIKey: SGVOIFSZHRFVPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25477663
• LogD (pH = 7.4): 1.5157614
• Log P: 2.2796757
• 摩尔折射率: 121.3574 cm^3
• 极化性: 41.90025 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8