N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase ID: 498439
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(N([C@@H]1CN(CC1)Cc1ccccc1)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ncc[nH]1)[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25(20-10-13-26(16-20)15-17-6-3-2-4-7-17)22(27)19-9-5-8-18(14-19)21-23-11-12-24-21/h2-9,11-12,14,20H,10,13,15-16H2,1H3,(H,23,24)/t20-/m0/s1
• InChIKey: WQUJSWWVOLZYCM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45212486
• LogD (pH = 7.4): 1.9308949
• Log P: 2.8688579
• Molar Refractivity: 118.1845 cm^3
• Polarizability: 41.70161 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.59
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5