4-(2-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 837543
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C24H27N3O2/c1-26-17-15-25-23(26)21-7-2-3-8-22(21)24(29)27-16-5-4-6-19(27)12-9-18-10-13-20(28)14-11-18/h2-3,7-8,10-11,13-15,17,19,28H,4-6,9,12,16H2,1H3
• InChIKey: XZBBYMQZVZQKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[2-(1-methylimidazol-2-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.973319
• LogD (pH = 7.4): 4.4481053
• Log P: 4.4654856
• Molar Refractivity: 125.6446 cm^3
• Polarizability: 44.37369 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.12
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5