(3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol

• ChemBase ID: 551331
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(c(ncc1)c1ccc(N2CCN(CC2)C)cc1)[C@H]1[C@@H](CNC1)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nccn1[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C18H25N5O/c1-21-8-10-22(11-9-21)15-4-2-14(3-5-15)18-20-6-7-23(18)16-12-19-13-17(16)24/h2-7,16-17,19,24H,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: DXBSKBAHVJKZDG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-4-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1034584
• LogD (pH = 7.4): -2.2917697
• Log P: 0.95188934
• Molar Refractivity: 105.8779 cm^3
• Polarizability: 37.252907 Å^3
• Polar Surface Area: 56.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -0.67
• Polar Surface Area: 56.56 Å^2
• Rotatable Bonds: 3