3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

• ChemBase ID: 487713
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1cc(C(=O)Nc2ccc(cc2)CCO)ccc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1cccc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H26N2O2/c25-11-10-16-4-7-20(8-5-16)23-22(26)19-3-1-2-17(12-19)14-24-15-18-6-9-21(24)13-18/h1-5,7-8,12,18,21,25H,6,9-11,13-15H2,(H,23,26)/t18-,21-/m0/s1
• InChIKey: RWVJGMMHNDCHNA-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• IUPAC Traditional name: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• Synonyms: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35878
• LogD (pH = 7.4): 2.0846405
• Log P: 3.329412
• Molar Refractivity: 106.2573 cm^3
• Polarizability: 40.123314 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -4.0
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6