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

• ChemBase ID: 667699
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-19(27)15-25-13-9-23-20(25)16-6-5-12-26(14-16)21(28)17-7-1-2-8-18(17)24-10-3-4-11-24/h1-2,7-9,13,16H,3-6,10-12,14-15H2,(H2,22,27)
• InChIKey: XWWGVOYKBKIGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48004115
• LogD (pH = 7.4): 1.0853682
• Log P: 1.1100007
• Molar Refractivity: 108.7406 cm^3
• Polarizability: 40.725666 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.68
• LOG S: -2.71
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5