4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 847546
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: S(=O)(=O)(NCC1CN(CCc2n(ccn2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)CCc1nccn1C
• InChI: InChI=1S/C19H28N4O3S/c1-22-13-10-20-19(22)9-12-23-11-3-4-16(15-23)14-21-27(24,25)18-7-5-17(26-2)6-8-18/h5-8,10,13,16,21H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: AYNGXJYKVGFGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[2-(1-methylimidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.0

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.454939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6535978
• LogD (pH = 7.4): 0.44833153
• Log P: 1.3141034
• Molar Refractivity: 106.2366 cm^3
• Polarizability: 41.75276 Å^3
• Polar Surface Area: 76.46 Å^2