2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase ID: 569368
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(=O)c(co2)OC)CC1)CC1CCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-19-14-26-17(11-18(19)24)13-22-8-5-16(6-9-22)20-21-7-10-23(20)12-15-3-2-4-15/h7,10-11,14-16H,2-6,8-9,12-13H2,1H3
• InChIKey: NJRGVBOGJABQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-({4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• Synonyms: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -2.46
• Polar Surface Area: 60.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.02213707
• LogD (pH = 7.4): 1.8000495
• Log P: 2.0442107
• Molar Refractivity: 102.3751 cm^3
• Polarizability: 38.61122 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6