3-[(dimethylamino)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-ol

• ChemBase ID: 644742
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-17(23)6-9-21(12-17)16(22)14-5-3-4-13(10-14)15-18-7-8-19-15/h3-5,7-8,10,23H,6,9,11-12H2,1-2H3,(H,18,19)
• InChIKey: GONNOJWDUOVXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4822743
• LogD (pH = 7.4): -1.2485555
• Log P: 0.37805155
• Molar Refractivity: 99.7538 cm^3
• Polarizability: 34.545475 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.23
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4