N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methanesulfonylpiperidin-4-amine

• ChemBase ID: 862831
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(N1CCC(NC(Cn2cncc2)c2ccccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H24N4O2S/c1-24(22,23)21-10-7-16(8-11-21)19-17(13-20-12-9-18-14-20)15-5-3-2-4-6-15/h2-6,9,12,14,16-17,19H,7-8,10-11,13H2,1H3
• InChIKey: FJIWWPLJVYKWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methanesulfonylpiperidin-4-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-1-methanesulfonylpiperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-(methylsulfonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3349953
• LogD (pH = 7.4): -1.7139095
• Log P: 0.2470279
• Molar Refractivity: 94.24 cm^3
• Polarizability: 37.497013 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -1.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5