1-(6-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 736039
• Molecular Formular: C17H18F2N4O2
• Molecular Mass: 348.3472264
• Monoisotopic Mass: 348.13978228
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)N)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncnc(c1)N)C(=O)O
• InChI: InChI=1S/C17H18F2N4O2/c18-12-3-2-11(13(19)6-12)8-17(16(24)25)4-1-5-23(9-17)15-7-14(20)21-10-22-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,24,25)(H2,20,21,22)
• InChIKey: LEXMEJFTENROBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-3-(2,4-difluorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8174872
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9791721
• LogD (pH = 7.4): 0.60990584
• Log P: 0.95921874
• Molar Refractivity: 90.336 cm^3
• Polarizability: 32.55477 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.4
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4