1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 774891
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(C)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-20(2,3)19(24)22-12-9-17(10-13-22)18-21-11-14-23(18)15-16-7-5-4-6-8-16/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3
• InChIKey: XYMVTHRURZRZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.777765
• LogD (pH = 7.4): 3.410909
• Log P: 3.4390464
• Molar Refractivity: 96.6627 cm^3
• Polarizability: 37.397015 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -4.03
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4