3-({2-[1-(butane-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 642875
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(N1CCC(c2n(Cc3cnccc3)ccn2)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2S/c1-2-3-13-25(23,24)22-10-6-17(7-11-22)18-20-9-12-21(18)15-16-5-4-8-19-14-16/h4-5,8-9,12,14,17H,2-3,6-7,10-11,13,15H2,1H3
• InChIKey: ZZZUNGSHSWQCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(butane-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(butane-1-sulfonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-({2-[1-(butylsulfonyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5642127
• LogD (pH = 7.4): 1.3621329
• Log P: 1.3929645
• Molar Refractivity: 98.4018 cm^3
• Polarizability: 38.7614 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.12
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6