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

• ChemBase ID: 788466
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H25N3O3/c1-15-16(2)24-17(3)25-21(15)26-12-10-23(11-13-26,22(27)28)29-20-9-8-18-6-4-5-7-19(18)14-20/h4-9,14H,10-13H2,1-3H3,(H,27,28)
• InChIKey: YRTNLJCEHARNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-naphthyloxy)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7516246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8084215
• LogD (pH = 7.4): 1.2294428
• Log P: 1.8261557
• Molar Refractivity: 112.2803 cm^3
• Polarizability: 43.568207 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -5.04
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4