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

• ChemBase ID: 622774
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)Oc1ccccc1F
• InChI: InChI=1S/C18H17FN4O3/c19-13-3-1-2-4-14(13)26-18(17(24)25)6-9-23(10-7-18)16-12-5-8-20-15(12)21-11-22-16/h1-5,8,11H,6-7,9-10H2,(H,24,25)(H,20,21,22)
• InChIKey: TXTIYWZHTJHHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.04841 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6017606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5206932
• LogD (pH = 7.4): 0.12257411
• Log P: 0.53370816
• Molar Refractivity: 92.8285 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.19