1-(1H-imidazole-2-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase ID: 490732
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(c1ncc[nH]1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-21-13-4-2-3-5-14(13)22-12-6-10-19(11-7-12)16(20)15-17-8-9-18-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,17,18)
• InChIKey: DUUASJTWICMGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-2-carbonyl)-4-(2-methoxyphenoxy)piperidine
• IUPAC Traditional name: 1-(1H-imidazole-2-carbonyl)-4-(2-methoxyphenoxy)piperidine
• Synonyms: 1-(1H-imidazol-2-ylcarbonyl)-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.022546
• LogD (pH = 7.4): 1.0232562
• Log P: 1.0248531
• Molar Refractivity: 81.8092 cm^3
• Polarizability: 31.278904 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.34
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4