4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(cyclopropanesulfonyl)piperidine

• ChemBase ID: 622362
• Molecular Formular: C19H27ClN2O2S
• Molecular Mass: 382.94788
• Monoisotopic Mass: 382.14817679
• SMILES: S(=O)(=O)(N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H27ClN2O2S/c20-18-3-1-15(2-4-18)13-21-10-7-17(14-21)16-8-11-22(12-9-16)25(23,24)19-5-6-19/h1-4,16-17,19H,5-14H2
• InChIKey: RMFBBAFKMMEBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(cyclopropanesulfonyl)piperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(cyclopropanesulfonyl)piperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(cyclopropylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44984183
• LogD (pH = 7.4): 1.1389143
• Log P: 2.756025
• Molar Refractivity: 102.4236 cm^3
• Polarizability: 40.785774 Å^3
• Polar Surface Area: 40.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -3.99
• Polar Surface Area: 40.62 Å^2