(3S,4S)-4-(naphthalen-2-yl)-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase ID: 350094
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12c(N3C[C@H]([C@H](c4cc5c(cc4)cccc5)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H19N5O/c26-17-10-25(20-18-19(22-11-21-18)23-12-24-20)8-7-16(17)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11-12,16-17,26H,7-8,10H2,(H,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: VUSNGAHPEUOXPV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(9H-purin-6-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5611937
• LogD (pH = 7.4): 2.6649542
• Log P: 2.6696732
• Molar Refractivity: 100.8478 cm^3
• Polarizability: 39.471546 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -5.59
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2