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

• ChemBase ID: 774208
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)N2CC(OC)CCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C17H22N4O4S/c1-25-14-5-3-9-21(12-14)17(22)13-4-2-6-15(10-13)26(23,24)20-11-16-18-7-8-19-16/h2,4,6-8,10,14,20H,3,5,9,11-12H2,1H3,(H,18,19)
• InChIKey: BXJAAMHLKBBJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4237317
• LogD (pH = 7.4): 0.17344485
• Log P: 0.19870365
• Molar Refractivity: 97.1335 cm^3
• Polarizability: 37.769657 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: -0.79
• LOG S: -2.59
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5