2-(2-{1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 766797
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(ccc1)C(C)C)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)23-8-3-4-15(23)18(25)21-9-5-14(6-10-21)17-20-7-11-22(17)12-16(19)24/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H2,19,24)
• InChIKey: CBMFEFOPOLBDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-{2-[1-(1-isopropylpyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.41107646
• Log P: 0.43719617
• Molar Refractivity: 95.6254 cm^3
• Polarizability: 36.116245 Å^3
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.646474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20639816

供应商提供(Chembridge)

• Log P: -1.23
• LOG S: -1.96
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1