3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)piperidin-3-ol

• ChemBase ID: 821719
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1c(N2CC(CN(C)C)(O)CCC2)ncc2c1[nH]cn2
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1ncc2c(n1)[nH]cn2)C
• InChI: InChI=1S/C13H20N6O/c1-18(2)7-13(20)4-3-5-19(8-13)12-14-6-10-11(17-12)16-9-15-10/h6,9,20H,3-5,7-8H2,1-2H3,(H,14,15,16,17)
• InChIKey: QLPTZEXIJUZCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-(9H-purin-2-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.54451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1207154
• LogD (pH = 7.4): -1.4900435
• Log P: 0.057241842
• Molar Refractivity: 77.3722 cm^3
• Polarizability: 29.4961 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -0.71
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3