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

• ChemBase ID: 732817
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)Cc2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c24-26(25,22-10-3-4-11-22)23-12-5-6-16(14-23)18-20-9-13-21(18)15-17-7-1-2-8-19-17/h1-2,7-9,13,16H,3-6,10-12,14-15H2
• InChIKey: UTADTFKRGWYBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 2-({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): -0.18842094
• LogD (pH = 7.4): 0.5240555
• Log P: 0.5513508
• Molar Refractivity: 99.8373 cm^3
• Polarizability: 39.56864 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