(3S,4S)-4-(naphthalen-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-ol

• ChemBase ID: 606546
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H20N2O2/c23-19-13-22(20(24)18-6-3-10-21-18)11-9-17(19)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,21,23H,9,11,13H2/t17-,19+/m0/s1
• InChIKey: HNFAYVMJEOTJJM-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5348394
• LogD (pH = 7.4): 2.5348394
• Log P: 2.5348396
• Molar Refractivity: 94.0864 cm^3
• Polarizability: 37.087616 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.48
• LOG S: -3.66
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2