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

• ChemBase ID: 846835
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)Cc2ccncc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H25N5O2S/c24-26(25,22-10-1-2-11-22)23-12-3-4-17(15-23)18-20-9-13-21(18)14-16-5-7-19-8-6-16/h5-9,13,17H,1-4,10-12,14-15H2
• InChIKey: BUQIXJMUAHGNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44539273
• LogD (pH = 7.4): 0.43824092
• Log P: 0.4698789
• Molar Refractivity: 100.3595 cm^3
• Polarizability: 39.566185 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.76
• LOG S: -1.3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3