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

• ChemBase编号: 362822
• 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(Cn2cncc2)CC)CC1
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-3-19(16-25-10-8-22-17-25)23-21(27)7-9-24-11-13-26(14-12-24)20-6-4-5-18(2)15-20/h4-6,8,10,15,17,19H,3,7,9,11-14,16H2,1-2H3,(H,23,27)
• InChIKey: YRXKANPGMUMDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.656318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64619637
• LogD (pH = 7.4): 1.5885761
• Log P: 2.4195845
• 摩尔折射率: 109.9641 cm^3
• 极化性: 41.90609 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: 2.06
• LOG S: -3.65
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8