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

• ChemBase ID: 424019
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C2CN(C(=O)c3cc(OCC(=O)N)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H28N4O3/c1-2-3-10-24-12-9-23-20(24)17-7-5-11-25(14-17)21(27)16-6-4-8-18(13-16)28-15-19(22)26/h4,6,8-9,12-13,17H,2-3,5,7,10-11,14-15H2,1H3,(H2,22,26)
• InChIKey: KRYBJQZNQAJUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0946552
• LogD (pH = 7.4): 1.7334696
• Log P: 1.762387
• Molar Refractivity: 107.1078 cm^3
• Polarizability: 40.91409 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.21
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 8