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

• ChemBase ID: 711011
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c21-17-7-10-22-19(23-17)24-11-8-20(9-12-24,18(25)26)27-16-6-5-14-3-1-2-4-15(14)13-16/h1-7,10,13H,8-9,11-12H2,(H,25,26)(H2,21,22,23)
• InChIKey: QHHHNNMYOHKWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.586654
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2470165
• LogD (pH = 7.4): 0.8246358
• Log P: 1.2605934
• Molar Refractivity: 102.6696 cm^3
• Polarizability: 39.41315 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.04
• LOG S: -4.91
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4