(3S,4S)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 576565
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-2-23-22-24-12-16(13-25-22)14-26-10-9-20(21(27)15-26)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11-13,20-21,27H,2,9-10,14-15H2,1H3,(H,23,24,25)/t20-,21+/m0/s1
• InChIKey: XTDYRSCEEMYPAM-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4519005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42435026
• LogD (pH = 7.4): 2.1685312
• Log P: 2.7632203
• Molar Refractivity: 110.6737 cm^3
• Polarizability: 42.883526 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: 3.53
• LOG S: -3.85
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5