3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 565846
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1ncc[nH]1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O4S/c1-24-14-3-2-12(25(17,22)23)10-13(14)16(21)20-8-4-11(5-9-20)15-18-6-7-19-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19)(H2,17,22,23)
• InChIKey: VLVLFBDNYVWBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methoxybenzenesulfonamide
• Synonyms: 3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.230531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7743683
• LogD (pH = 7.4): -0.051919058
• Log P: -0.0061053713
• Molar Refractivity: 92.7426 cm^3
• Polarizability: 35.927692 Å^3
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.61
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 4