N-[(1R,3R)-3-aminocyclopentyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 331800
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(ncc[nH]1)c1cc(C(=O)N[C@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O/c16-12-4-5-13(9-12)19-15(20)11-3-1-2-10(8-11)14-17-6-7-18-14/h1-3,6-8,12-13H,4-5,9,16H2,(H,17,18)(H,19,20)/t12-,13-/m1/s1
• InChIKey: SWMFNGTZABULTQ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623467
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9409966
• LogD (pH = 7.4): -1.7559801
• Log P: 0.7421699
• Molar Refractivity: 87.7861 cm^3
• Polarizability: 30.244366 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.6
• LOG S: -1.68
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3