4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 551818
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H22N4O3S/c14-21(19,20)8-2-4-13(18)17-6-1-3-12(10-17)9-16-7-5-15-11-16/h5,7,11-12H,1-4,6,8-10H2,(H2,14,19,20)
• InChIKey: BBJDXMYGHGQNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8543373
• LogD (pH = 7.4): -1.3901448
• Log P: -1.3217475
• Molar Refractivity: 79.437 cm^3
• Polarizability: 31.426682 Å^3
• Polar Surface Area: 98.29 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: -0.95
• LOG S: -1.99
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6