3-[3-(propan-2-yloxy)benzoyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 413615
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)27-17-7-3-5-15(11-17)19(26)16-6-4-10-25(12-16)21-18-8-9-22-20(18)23-13-24-21/h3,5,7-9,11,13-14,16H,4,6,10,12H2,1-2H3,(H,22,23,24)
• InChIKey: CNYAIXCAEXERNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3731146
• LogD (pH = 7.4): 3.6507113
• Log P: 3.8174298
• Molar Refractivity: 106.1791 cm^3
• Polarizability: 40.38559 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.9
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5