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

• ChemBase ID: 343361
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: C1(CN(c2c3c(ncn2)[nH]cc3)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c20-15-5-2-1-4-13(15)10-19(18(25)26)7-3-9-24(11-19)17-14-6-8-21-16(14)22-12-23-17/h1-2,4-6,8,12H,3,7,9-11H2,(H,25,26)(H,21,22,23)
• InChIKey: CITUEXZEQHNALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2163854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5871577
• LogD (pH = 7.4): 1.1793611
• Log P: 1.5622356
• Molar Refractivity: 96.1448 cm^3
• Polarizability: 36.168488 Å^3
• Polar Surface Area: 82.11 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: 2.79
• LOG S: -3.77
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4