1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 500500
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12c(N3CC(CN4CCCC4)(O)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(CCCN(C1)c1ncnc2c1nc[nH]2)CN1CCCC1
• InChI: InChI=1S/C15H22N6O/c22-15(8-20-5-1-2-6-20)4-3-7-21(9-15)14-12-13(17-10-16-12)18-11-19-14/h10-11,22H,1-9H2,(H,16,17,18,19)
• InChIKey: ZWRRDWYZKQSRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.991567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.911059
• LogD (pH = 7.4): -1.504769
• Log P: 0.089835756
• Molar Refractivity: 85.2807 cm^3
• Polarizability: 32.450012 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: 1.31
• LOG S: -1.52
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3