N-(1H-imidazol-2-ylmethyl)-3-(4-methoxypiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 793675
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)N2CCC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O4S/c1-25-14-5-9-21(10-6-14)17(22)13-3-2-4-15(11-13)26(23,24)20-12-16-18-7-8-19-16/h2-4,7-8,11,14,20H,5-6,9-10,12H2,1H3,(H,18,19)
• InChIKey: MGBQRXXLRDXMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-3-(4-methoxypiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-3-[(4-methoxypiperidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8811346
• LogD (pH = 7.4): -0.28395757
• Log P: -0.25869927
• Molar Refractivity: 97.3543 cm^3
• Polarizability: 37.769676 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.7
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5