3-(6-methoxynaphthalene-2-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 576237
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C23H22N4O2/c1-29-19-7-6-15-11-17(5-4-16(15)12-19)21(28)18-3-2-10-27(13-18)23-20-8-9-24-22(20)25-14-26-23/h4-9,11-12,14,18H,2-3,10,13H2,1H3,(H,24,25,26)
• InChIKey: WVDLNQWUVOJZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-(6-methoxynaphthalene-2-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: (6-methoxy-2-naphthyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5892084
• LogD (pH = 7.4): 3.866805
• Log P: 4.0335236
• Molar Refractivity: 113.4619 cm^3
• Polarizability: 44.228195 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: 3.65
• LOG S: -6.25
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4