3-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 691483
• Molecular Formular: C23H22N2O
• Molecular Mass: 342.43358
• Monoisotopic Mass: 342.17321333
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H22N2O/c24-14-17-4-3-5-18(12-17)15-25-11-10-22(23(26)16-25)21-9-8-19-6-1-2-7-20(19)13-21/h1-9,12-13,22-23,26H,10-11,15-16H2/t22-,23+/m0/s1
• InChIKey: ROERUOXDRMLSAK-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2720584
• LogD (pH = 7.4): 3.0402958
• Log P: 4.034455
• Molar Refractivity: 104.8426 cm^3
• Polarizability: 41.740353 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.77
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 3