[3-(3-phenylpropyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase ID: 545854
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H26N4O/c26-15-21(10-4-8-17-6-2-1-3-7-17)11-5-13-25(14-21)20-18-9-12-22-19(18)23-16-24-20/h1-3,6-7,9,12,16,26H,4-5,8,10-11,13-15H2,(H,22,23,24)
• InChIKey: CEOGZMUQNZAPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4997625
• LogD (pH = 7.4): 3.8046243
• Log P: 3.9985394
• Molar Refractivity: 105.1879 cm^3
• Polarizability: 40.213463 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.71
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6