2-(furan-2-yl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide

• ChemBase ID: 789818
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(C(=O)NCC1CCN(Cc2c(nc[nH]2)C)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-14(20-11-19-12)10-21-6-4-13(5-7-21)9-18-17(23)16(22)15-3-2-8-24-15/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ITGNEZVQYJIXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide
• Synonyms: 2-(2-furyl)-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9245319
• LogD (pH = 7.4): -0.24659696
• Log P: 0.11224884
• Molar Refractivity: 89.671 cm^3
• Polarizability: 34.03775 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -2.76
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6