2-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 445488
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(n([C@H]2[C@H](CN(CC2)C)Cc2ccccc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)n1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C23H25N3O2/c1-25-13-11-21(18(16-25)15-17-7-3-2-4-8-17)26-14-12-24-22(26)19-9-5-6-10-20(19)23(27)28/h2-10,12,14,18,21H,11,13,15-16H2,1H3,(H,27,28)/t18-,21+/m0/s1
• InChIKey: SCILJWZXFAFFEG-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]imidazol-2-yl}benzoic acid
• Synonyms: 2-{1-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0119894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66002804
• LogD (pH = 7.4): 1.1043884
• Log P: 1.1031239
• Molar Refractivity: 120.8308 cm^3
• Polarizability: 42.87602 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.75
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5