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

• ChemBase ID: 591890
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-25-15-6-2-4-13(10-15)17(24)14-5-3-9-23(11-14)19-16-7-8-20-18(16)21-12-22-19/h2,4,6-8,10,12,14H,3,5,9,11H2,1H3,(H,20,21,22)
• InChIKey: CKXZDYYDJJCJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5997316
• LogD (pH = 7.4): 2.8773282
• Log P: 3.0440469
• Molar Refractivity: 97.0117 cm^3
• Polarizability: 36.702072 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: 2.68
• LOG S: -3.94
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4