(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 428667
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: S(=O)(=O)(N1C[C@H](N2CCC(Oc3c(OC)cccc3)CC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)[C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O5S/c1-28-21-9-5-6-10-22(21)29-17-11-13-23(14-12-17)19-15-24(16-20(19)25)30(26,27)18-7-3-2-4-8-18/h2-10,17,19-20,25H,11-16H2,1H3/t19-,20-/m0/s1
• InChIKey: STCLRXCIXNGAAT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2-methoxyphenoxy)-1-piperidinyl]-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4224528
• LogD (pH = 7.4): 1.687746
• Log P: 1.7977203
• Molar Refractivity: 114.1395 cm^3
• Polarizability: 45.66996 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -3.17
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4