1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 793102
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4/c1-2-3-8-22-23-16-20(24-22)17-25-11-13-26(14-12-25)21-10-9-18-6-4-5-7-19(18)15-21/h4-7,16,21H,2-3,8-15,17H2,1H3,(H,23,24)
• InChIKey: MAOXTPJOPZCRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13620971
• LogD (pH = 7.4): 2.6202958
• Log P: 3.9948604
• Molar Refractivity: 108.3014 cm^3
• Polarizability: 42.070854 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -2.9
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6