(3S,4S)-4-(naphthalen-2-yl)-1-(pyridine-3-sulfonyl)piperidin-3-ol

• ChemBase ID: 638744
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H20N2O3S/c23-20-14-22(26(24,25)18-6-3-10-21-13-18)11-9-19(20)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12-13,19-20,23H,9,11,14H2/t19-,20+/m0/s1
• InChIKey: OBIMHJBJPCERJK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(pyridine-3-sulfonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(pyridine-3-sulfonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(pyridin-3-ylsulfonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0726576
• LogD (pH = 7.4): 2.0726721
• Log P: 2.0726724
• Molar Refractivity: 100.3727 cm^3
• Polarizability: 40.895653 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.18
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2