N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase ID: 779349
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c(c[nH]c1)CN1CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O/c1-16(2,3)15(21)18-7-6-13-5-4-8-20(10-13)11-14-9-17-12-19-14/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: DLWWWJQVHKZGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• Synonyms: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6640235
• LogD (pH = 7.4): 0.94658524
• Log P: 1.6123747
• Molar Refractivity: 84.9803 cm^3
• Polarizability: 33.085094 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.73
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6