3-(furan-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 465081
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)C2CN(C(=O)CCc3occc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1ccco1
• InChI: InChI=1S/C17H21N3O3/c1-19-10-8-18-17(19)16(22)13-4-2-9-20(12-13)15(21)7-6-14-5-3-11-23-14/h3,5,8,10-11,13H,2,4,6-7,9,12H2,1H3
• InChIKey: JIDMOALREWVXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(2-furyl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694251
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0501283
• LogD (pH = 7.4): 1.0661112
• Log P: 1.0663196
• Molar Refractivity: 85.5008 cm^3
• Polarizability: 32.51232 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.43
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5