2-(1-benzylpiperidin-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 349586
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-21(26-12-4-7-20(17-26)22-23-10-11-24-22)15-18-8-13-25(14-9-18)16-19-5-2-1-3-6-19/h1-3,5-6,10-11,18,20H,4,7-9,12-17H2,(H,23,24)
• InChIKey: SBFWLRBTPZTNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-benzylpiperidin-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(1-benzyl-4-piperidinyl)acetyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6201383
• LogD (pH = 7.4): 0.75464886
• Log P: 2.2469685
• Molar Refractivity: 108.211 cm^3
• Polarizability: 41.957157 Å^3
• Polar Surface Area: 52.23 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: 1.98
• LOG S: -3.56
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5