4-(naphthalen-2-yloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 824335
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H25N3O3/c1-2-5-19-15-24-16-25-21(19)26-12-10-23(11-13-26,22(27)28)29-20-9-8-17-6-3-4-7-18(17)14-20/h3-4,6-9,14-16H,2,5,10-13H2,1H3,(H,27,28)
• InChIKey: DWZPVZRGUVFOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5834663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6692662
• LogD (pH = 7.4): 1.2413191
• Log P: 3.1339138
• 摩尔折射率: 112.2664 cm^3
• 极化性: 43.72378 Å^3
• 极化表面积: 75.55 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: 4.28
• LOG S: -5.31
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6