1-[(3-chlorophenyl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 567942
• Molecular Formular: C14H20ClNO2S
• Molecular Mass: 301.8321
• Monoisotopic Mass: 301.09032757
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(Cl)ccc2)CCC1)C
• Canonical SMILES: Clc1cccc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H20ClNO2S/c1-19(17,18)11-13-5-3-7-16(10-13)9-12-4-2-6-14(15)8-12/h2,4,6,8,13H,3,5,7,9-11H2,1H3
• InChIKey: QSTVWHKUUKPSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-3-(methanesulfonylmethyl)piperidine
• Synonyms: 1-(3-chlorobenzyl)-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6679384
• LogD (pH = 7.4): 1.6571285
• Log P: 1.7086989
• Molar Refractivity: 80.0377 cm^3
• Polarizability: 31.898264 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -1.88
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4