1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 827849
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)O)(CCOc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c19-15-7-10-20-17(21-15)22-11-4-8-18(13-22,16(23)24)9-12-25-14-5-2-1-3-6-14/h1-3,5-7,10H,4,8-9,11-13H2,(H,23,24)(H2,19,20,21)
• InChIKey: IPVYDFWLFJJURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9285858
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0371898
• LogD (pH = 7.4): 0.6106691
• Log P: 1.0127717
• Molar Refractivity: 95.6293 cm^3
• Polarizability: 35.625652 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -4.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6