2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase ID: 859446
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-9-3-8-17(19(18)25)21(26)24-11-4-7-16(14-24)20-22-10-12-23(20)13-15-5-2-6-15/h3,8-10,12,15-16,25H,2,4-7,11,13-14H2,1H3
• InChIKey: MUXNZJSSOPSVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• Synonyms: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.71748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6721287
• LogD (pH = 7.4): 3.2899194
• Log P: 3.3390281
• Molar Refractivity: 103.8513 cm^3
• Polarizability: 39.57965 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.99
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5