3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 693757
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C24H22N4O/c29-22(19-9-8-16-7-6-15-3-1-5-18(19)21(15)16)17-4-2-12-28(13-17)24-20-10-11-25-23(20)26-14-27-24/h1,3,5,8-11,14,17H,2,4,6-7,12-13H2,(H,25,26,27)
• InChIKey: SORDZWUONBOIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 1,2-dihydroacenaphthylen-5-yl[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3099964
• LogD (pH = 7.4): 4.587593
• Log P: 4.7543116
• Molar Refractivity: 115.2789 cm^3
• Polarizability: 44.53073 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -6.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3