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

• ChemBase ID: 592262
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(CC1)CCOc1ccccc1
• Canonical SMILES: OC(=O)C1(CCOc2ccccc2)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O3/c25-19(26)20(9-13-27-15-4-2-1-3-5-15)7-11-24(12-8-20)18-16-6-10-21-17(16)22-14-23-18/h1-6,10,14H,7-9,11-13H2,(H,25,26)(H,21,22,23)
• InChIKey: VQJPHRDZOHWUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.173611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0444654
• LogD (pH = 7.4): 0.6382469
• Log P: 1.019829
• Molar Refractivity: 102.176 cm^3
• Polarizability: 39.012215 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -3.76
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6