N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 316893
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc([nH]c2)CCCC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N4O3S/c1-3-4-7-21-22-14-18(24-21)16-25-12-5-6-17(15-25)13-23-29(26,27)20-10-8-19(28-2)9-11-20/h8-11,14,17,23H,3-7,12-13,15-16H2,1-2H3,(H,22,24)
• InChIKey: RCRULBFGAUDSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1135906
• LogD (pH = 7.4): 2.408384
• Log P: 2.574458
• Molar Refractivity: 115.0609 cm^3
• Polarizability: 45.506157 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.35
• LOG S: -3.93
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6