N-tert-butyl-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide

• ChemBase ID: 523635
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: c1(C2CN(CCC(=O)NC(C)(C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)CCC(=O)NC(C)(C)C
• InChI: InChI=1S/C18H32N4O2/c1-18(2,3)20-16(23)7-10-21-9-5-6-15(14-21)17-19-8-11-22(17)12-13-24-4/h8,11,15H,5-7,9-10,12-14H2,1-4H3,(H,20,23)
• InChIKey: QXYQQGRJKCBMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: N-tert-butyl-3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propanamide
• Synonyms: N-(tert-butyl)-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.691696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5318248
• LogD (pH = 7.4): -0.49246722
• Log P: 0.9827635
• Molar Refractivity: 96.2745 cm^3
• Polarizability: 37.30706 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.33
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8