1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 374653
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccc(cc2)O)CC1)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-22-9-6-19(7-10-22)8-11-23(29)26-15-12-21(13-16-26)24-25-14-17-27(24)18-20-4-2-1-3-5-20/h1-7,9-10,14,17,21,28H,8,11-13,15-16,18H2
• InChIKey: RVUTWXMJQVAFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-{3-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9535298
• LogD (pH = 7.4): 3.5833404
• Log P: 3.6148531
• Molar Refractivity: 114.2641 cm^3
• Polarizability: 43.909702 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: 3.13
• LOG S: -4.13
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6