4-hydroxy-3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 337193
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-7-15(3-4-17(12)23)18(24)20-8-14-5-6-22(10-14)11-16-9-19-13(2)21-16/h3-4,7,9,14,23H,5-6,8,10-11H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: GSFBZGPEVKRXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 4-hydroxy-3-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.880315
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.95450044
• LogD (pH = 7.4): 0.61456555
• Log P: 0.8943312
• Molar Refractivity: 94.1104 cm^3
• Polarizability: 35.54962 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -2.52
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5