(3S,4S)-4-(4-fluorophenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-ol

• ChemBase ID: 366130
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(ncc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)23-19-21-9-14(10-22-19)11-24-8-7-17(18(25)12-24)15-3-5-16(20)6-4-15/h3-6,9-10,13,17-18,25H,7-8,11-12H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: DIFZVFPGWCIQOR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4372635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15587182
• LogD (pH = 7.4): 1.8599672
• Log P: 2.3330207
• Molar Refractivity: 98.8587 cm^3
• Polarizability: 36.838707 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.1
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5