1-(2-aminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 501868
• Molecular Formular: C18H19F3N4O2
• Molecular Mass: 380.3642696
• Monoisotopic Mass: 380.14601053
• SMILES: n1c(N2CCC(C(=O)O)(Cc3c(C(F)(F)F)cccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)13-4-2-1-3-12(13)11-17(15(26)27)6-9-25(10-7-17)14-5-8-23-16(22)24-14/h1-5,8H,6-7,9-11H2,(H,26,27)(H2,22,23,24)
• InChIKey: QEELUBGFOVJDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-aminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-(2-aminopyrimidin-4-yl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1956034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0074656
• LogD (pH = 7.4): 1.6635603
• Log P: 1.9851649
• Molar Refractivity: 95.6634 cm^3
• Polarizability: 34.256214 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: 2.84
• LOG S: -4.0
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5