{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 432967
• Molecular Formular: C21H30ClN3O
• Molecular Mass: 375.9354
• Monoisotopic Mass: 375.20774028
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-2-3-4-20-23-14-19(24-20)15-25-11-9-21(16-26,10-12-25)13-17-5-7-18(22)8-6-17/h5-8,14,26H,2-4,9-13,15-16H2,1H3,(H,23,24)
• InChIKey: LMRLFDCMDDPSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl}methanol
• Synonyms: [1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-chlorobenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.865467
• LogD (pH = 7.4): 3.463455
• Log P: 3.9294608
• Molar Refractivity: 107.7441 cm^3
• Polarizability: 41.952614 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -4.27
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6