1-(2-methylpropyl)-4-(1-phenylmethanesulfonylpyrrolidin-3-yl)piperidine

• ChemBase ID: 378747
• Molecular Formular: C20H32N2O2S
• Molecular Mass: 364.54528
• Monoisotopic Mass: 364.21844927
• SMILES: S(=O)(=O)(N1CC(C2CCN(CC2)CC(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H32N2O2S/c1-17(2)14-21-11-8-19(9-12-21)20-10-13-22(15-20)25(23,24)16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3
• InChIKey: DKUYBRVXVZBVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-(1-phenylmethanesulfonylpyrrolidin-3-yl)piperidine
• IUPAC Traditional name: 1-(2-methylpropyl)-4-(1-phenylmethanesulfonylpyrrolidin-3-yl)piperidine
• Synonyms: 4-[1-(benzylsulfonyl)-3-pyrrolidinyl]-1-isobutylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68663967
• LogD (pH = 7.4): 0.17447175
• Log P: 2.77853
• Molar Refractivity: 104.028 cm^3
• Polarizability: 41.485546 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -3.84
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4