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

• ChemBase ID: 824335
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-naphthyloxy)-1-(5-propylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5834663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6692662
• LogD (pH = 7.4): 1.2413191
• Log P: 3.1339138
• Molar Refractivity: 112.2664 cm^3
• Polarizability: 43.72378 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -5.31
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6