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

• ChemBase ID: 572992
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H19FN4O2/c1-26-16-5-4-12(9-15(16)20)17(25)13-3-2-8-24(10-13)19-14-6-7-21-18(14)22-11-23-19/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,21,22,23)
• InChIKey: OVSPIEAORVKMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: (3-fluoro-4-methoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7424334
• LogD (pH = 7.4): 3.0200303
• Log P: 3.1867487
• Molar Refractivity: 97.2281 cm^3
• Polarizability: 36.379665 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.03
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4