2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 501184
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(NC(=O)C)ccc2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-13(25)22-16-6-2-4-14(10-16)19(27)24-8-3-5-15(11-24)18-21-7-9-23(18)12-17(20)26/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3,(H2,20,26)(H,22,25)
• InChIKey: BHILTQGGEITYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[3-(acetylamino)benzoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.795611
• LogD (pH = 7.4): -0.19075681
• Log P: -0.16613029
• Molar Refractivity: 101.634 cm^3
• Polarizability: 37.858864 Å^3
• Polar Surface Area: 110.32 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: -1.47
• LOG S: -1.95
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5