N-{1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 691148
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(c2n(ccn2)CCCC)CC1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-9-19-12-8-17-15(19)14-6-10-20(11-7-14)16(21)13(2)18-24(3,22)23/h8,12-14,18H,4-7,9-11H2,1-3H3
• InChIKey: BUTDVIDUZSLRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.147126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48398617
• LogD (pH = 7.4): 0.16610807
• Log P: 0.19745559
• Molar Refractivity: 93.1197 cm^3
• Polarizability: 36.840706 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.46
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6