N-[(2S)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase ID: 817486
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)CC1)CC1CCC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1nccn1CC1CCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H30N6O2/c1-15(28)25-19(11-18-12-22-14-24-18)21(29)26-8-5-17(6-9-26)20-23-7-10-27(20)13-16-3-2-4-16/h7,10,12,14,16-17,19H,2-6,8-9,11,13H2,1H3,(H,22,24)(H,25,28)/t19-/m0/s1
• InChIKey: ORUJIAYPCAQBSM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• Synonyms: N-[(1S)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.2913135
• LogD (pH = 7.4): 0.09054949
• Log P: 0.17134346
• Molar Refractivity: 109.1841 cm^3
• Polarizability: 42.077305 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.312882
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.51
• LOG S: -2.54
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2