4-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 574484
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(ncc(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cn1)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c27-21(28)19-8-6-18(7-9-19)20-5-4-10-25(16-20)15-17-13-23-22(24-14-17)26-11-2-1-3-12-26/h6-9,13-14,20H,1-5,10-12,15-16H2,(H,27,28)
• InChIKey: ZWJJYMLSIWAMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9130635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9033285
• LogD (pH = 7.4): 0.8916526
• Log P: 0.90902215
• 摩尔折射率: 111.7464 cm^3
• 极化性: 41.83897 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.2
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5