methyl N-{2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 727659
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CNC(=O)OC)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-26-19(25)21-12-17(24)22-10-5-8-16(14-22)18-20-9-11-23(18)13-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-14H2,1H3,(H,21,25)
• InChIKey: NDMWNAKRTYIYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66208005
• LogD (pH = 7.4): 1.2828913
• Log P: 1.3094252
• Molar Refractivity: 97.2334 cm^3
• Polarizability: 37.470627 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.09
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6