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

• ChemBase ID: 677832
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)N1CCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H24N2O3S/c22-19-14-21(25(23,24)20-10-3-4-11-20)12-9-18(19)17-8-7-15-5-1-2-6-16(15)13-17/h1-2,5-8,13,18-19,22H,3-4,9-12,14H2/t18-,19+/m0/s1
• InChIKey: RZRQHGYBTWSGLK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.572913
• LogD (pH = 7.4): 1.5729139
• Log P: 1.5729139
• Molar Refractivity: 98.4897 cm^3
• Polarizability: 40.398518 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.18
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1