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

• ChemBase ID: 664638
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H17FN4O3/c19-12-2-1-3-13(10-12)26-18(17(24)25)5-8-23(9-6-18)16-14-4-7-20-15(14)21-11-22-16/h1-4,7,10-11H,5-6,8-9H2,(H,24,25)(H,20,21,22)
• InChIKey: HXCIVCYEUSCCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.594158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52031714
• LogD (pH = 7.4): 0.1222722
• Log P: 0.5332327
• Molar Refractivity: 92.8285 cm^3
• Polarizability: 35.04809 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: 2.19
• LOG S: -3.27
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4