1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 337159
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(n(ccn1)CCOC)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C15H23N5O/c1-21-11-10-20-9-6-16-15(20)12-19-7-3-13(4-8-19)14-2-5-17-18-14/h2,5-6,9,13H,3-4,7-8,10-12H2,1H3,(H,17,18)
• InChIKey: AEDODKMLUZIFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7609705
• LogD (pH = 7.4): 0.5750182
• Log P: 0.7512959
• Molar Refractivity: 82.8978 cm^3
• Polarizability: 31.449045 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -1.88
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6