4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 614936
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(Cn3cncc3)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H20N4O3S/c17-24(22,23)15-5-3-14(4-6-15)16(21)20-8-1-2-13(11-20)10-19-9-7-18-12-19/h3-7,9,12-13H,1-2,8,10-11H2,(H2,17,22,23)
• InChIKey: HRRXPMFIXASPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.1794 cm^3
• Polarizability: 35.211426 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.944234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2380882
• LogD (pH = 7.4): 0.225039
• Log P: 0.294515

供应商提供(Chembridge)

• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.44