4-benzyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 789745
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: OC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-18(12-14-4-2-1-3-5-14)7-10-22(11-8-18)17-15-6-9-19-16(15)20-13-21-17/h1-6,9,13,23H,7-8,10-12H2,(H,19,20,21)
• InChIKey: UGMQVYSUQZPRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97283924
• LogD (pH = 7.4): 2.2785213
• Log P: 2.4734235
• Molar Refractivity: 91.485 cm^3
• Polarizability: 34.67934 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.59
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3