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

• ChemBase ID: 579485
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C23H23NO3/c25-22-15-24(14-19-7-3-4-8-21(19)23(26)27)12-11-20(22)18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13,20,22,25H,11-12,14-15H2,(H,26,27)/t20-,22+/m0/s1
• InChIKey: VQEYLWTZQFWZQI-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.209931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1044077
• LogD (pH = 7.4): 1.098538
• Log P: 1.1054533
• Molar Refractivity: 106.3772 cm^3
• Polarizability: 42.163525 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.39
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4