1-(1H-imidazol-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 754013
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(CC1CN(Cc2ncc[nH]2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C11H19N3O2S/c1-17(15,16)9-10-3-2-6-14(7-10)8-11-12-4-5-13-11/h4-5,10H,2-3,6-9H2,1H3,(H,12,13)
• InChIKey: MTUILBNDOPYEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6264548
• LogD (pH = 7.4): -0.9697054
• Log P: -0.9406494
• Molar Refractivity: 67.5147 cm^3
• Polarizability: 26.866703 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.73
• LOG S: 0.55
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4