N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-4-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 445058
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)C)CCC(N[C@H]2[C@@H](NC(=O)c3ccc(n4cncc4)cc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H27N5O2/c1-15(27)25-11-8-17(9-12-25)23-19-6-7-20(19)24-21(28)16-2-4-18(5-3-16)26-13-10-22-14-26/h2-5,10,13-14,17,19-20,23H,6-9,11-12H2,1H3,(H,24,28)/t19-,20+/m1/s1
• InChIKey: VIGLXFJSYGDCAQ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-4-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-4-(imidazol-1-yl)benzamide
• Synonyms: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-4-(1H-imidazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.588391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4393332
• LogD (pH = 7.4): -2.0006523
• Log P: 0.22535533
• Molar Refractivity: 117.3096 cm^3
• Polarizability: 41.78057 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.52
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5