3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 734788
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-24-12-10-21-19(24)15-23-11-4-5-17(14-23)7-9-20(25)22-13-18-8-6-16(2)26-18/h6,8,10,12,17H,3-5,7,9,11,13-15H2,1-2H3,(H,22,25)
• InChIKey: JBZNQKPUWCQDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17895775
• LogD (pH = 7.4): 1.3252639
• Log P: 1.6350721
• Molar Refractivity: 102.8809 cm^3
• Polarizability: 39.38774 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.84
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7