4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 487255
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 370.14411871
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O)F
• InChI: InChI=1S/C19H19FN4O3/c1-12-2-3-14(20)15(10-12)27-19(18(25)26)5-8-24(9-6-19)17-13-4-7-21-16(13)22-11-23-17/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: CZDNFYDTWCJGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-fluoro-5-methylphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 4-(2-fluoro-5-methylphenoxy)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6863406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0387346
• LogD (pH = 7.4): 0.63971907
• Log P: 1.0529267
• Molar Refractivity: 97.8697 cm^3
• Polarizability: 36.80487 Å^3
• Polar Surface Area: 91.34 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: 2.55
• LOG S: -3.68
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4