1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one

• ChemBase ID: 319374
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-20-7-5-6-10-22(20)23(21-8-3-2-4-9-21)17-24(29)28-14-11-25(30,12-15-28)18-27-16-13-26-19-27/h2-10,13,16,19,23,30H,11-12,14-15,17-18H2,1H3
• InChIKey: WFADZAUZTRCFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2487035
• LogD (pH = 7.4): 2.7131946
• Log P: 2.778972
• Molar Refractivity: 118.8214 cm^3
• Polarizability: 45.6905 Å^3
• Polar Surface Area: 58.36 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: 3.39
• LOG S: -5.04
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6