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

• ChemBase ID: 399229
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c24-23(27)18-7-5-16(6-8-18)14-25-12-11-21(22(26)15-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21-22,26H,11-12,14-15H2,(H2,24,27)/t21-,22+/m0/s1
• InChIKey: KWRPMIAAIDHIOY-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.055856097
• LogD (pH = 7.4): 1.7808807
• Log P: 3.0289989
• Molar Refractivity: 108.1994 cm^3
• Polarizability: 42.68885 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.87
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4