2-(3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenoxy)acetamide

• ChemBase ID: 452500
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-11-8-22-19(24)15-6-9-23(10-7-15)20(26)16-4-3-5-17(12-16)27-13-18(21)25/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H2,21,25)
• InChIKey: JCUSNIBTLHXAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenoxy)acetamide
• IUPAC Traditional name: 2-{3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1121235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38703167
• LogD (pH = 7.4): 1.0268983
• Log P: 1.0559636
• Molar Refractivity: 102.5556 cm^3
• Polarizability: 39.077045 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.46
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6