(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 692044
• Molecular Formular: C19H25FN6O
• Molecular Mass: 372.4398032
• Monoisotopic Mass: 372.20738767
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN6O/c20-14-3-1-2-4-15(14)24-9-11-25(12-10-24)16-6-8-26(13-17(16)27)18-5-7-22-19(21)23-18/h1-5,7,16-17,27H,6,8-13H2,(H2,21,22,23)/t16-,17-/m1/s1
• InChIKey: IMDRVGMXVWXQCQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-4-pyrimidinyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206158
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3612158
• LogD (pH = 7.4): 1.2906526
• Log P: 1.81955
• Molar Refractivity: 105.424 cm^3
• Polarizability: 38.498302 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.12
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3