1-(4-aminopyrimidin-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

• ChemBase ID: 502313
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(N2CCC(C(=O)O)(CC2)CCc2ccccc2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c19-15-7-11-20-17(21-15)22-12-9-18(10-13-22,16(23)24)8-6-14-4-2-1-3-5-14/h1-5,7,11H,6,8-10,12-13H2,(H,23,24)(H2,19,20,21)
• InChIKey: LKCVMPGLKAENCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.149543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5741941
• LogD (pH = 7.4): 1.1447811
• Log P: 1.5471982
• Molar Refractivity: 94.2907 cm^3
• Polarizability: 34.92823 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -4.34
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5