1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase ID: 685661
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cncn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19(27)23(20-8-4-2-5-9-20)12-14-25(15-13-23)17-22-16-24-18-26(22)21-10-6-3-7-11-21/h2,4-5,8-9,16,18,21H,3,6-7,10-15,17H2,1H3
• InChIKey: GAFVVBSEDCQWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(3-cyclohexylimidazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• Synonyms: 1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.598274
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8256427
• LogD (pH = 7.4): 3.3831892
• Log P: 3.8316748
• Molar Refractivity: 109.8729 cm^3
• Polarizability: 42.58976 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.29
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5