(3S,4S)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 508518
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-2-22-23-11-9-19(24-22)14-25-12-10-20(21(26)15-25)18-8-7-16-5-3-4-6-17(16)13-18/h3-9,11,13,20-21,26H,2,10,12,14-15H2,1H3/t20-,21+/m0/s1
• InChIKey: IJPZLADMZLWZJA-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8520589
• LogD (pH = 7.4): 3.3563092
• Log P: 3.5775409
• Molar Refractivity: 104.5144 cm^3
• Polarizability: 41.686245 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -3.48
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4