4-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 624976
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c1-2-3-16-12-20-19(21-13-16)23-10-8-22(9-11-23)14-15-4-6-17(7-5-15)18(24)25/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,24,25)
• InChIKey: DZZCFHIBXYLPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 4-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6774807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8048875
• LogD (pH = 7.4): 0.6072776
• Log P: 0.8009105
• 摩尔折射率: 99.259 cm^3
• 极化性: 37.04526 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.22
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6