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

• ChemBase ID: 514893
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c2c(CN3C(c4n(ccn4)C)CCCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-25-11-9-22-21(25)17-7-4-5-10-26(17)14-16-13-23-24-20(16)19-12-15-6-2-3-8-18(15)27-19/h2-3,6,8-9,11-13,17H,4-5,7,10,14H2,1H3,(H,23,24)
• InChIKey: DJJLXWWGGYVMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6209135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6076272
• LogD (pH = 7.4): 3.0520349
• Log P: 3.2961948
• Molar Refractivity: 105.4493 cm^3
• Polarizability: 42.536976 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -3.5
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4