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

• ChemBase ID: 501635
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(C2CN(C(=O)CC3CCN(Cc4ccccc4)CC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-25-15-11-24-23(25)21-8-5-12-27(18-21)22(28)16-19-9-13-26(14-10-19)17-20-6-3-2-4-7-20/h2-4,6-7,11,15,19,21H,5,8-10,12-14,16-18H2,1H3
• InChIKey: MVEXSKJHPJJHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3228251
• LogD (pH = 7.4): 0.9902668
• Log P: 2.4706447
• Molar Refractivity: 113.1077 cm^3
• Polarizability: 43.718815 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.87
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5