1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 495068
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-29-22-10-6-5-9-21(22)17-23(28)26-14-11-20(12-15-26)24-25-13-16-27(24)18-19-7-3-2-4-8-19/h2-10,13,16,20H,11-12,14-15,17-18H2,1H3
• InChIKey: QGGTVDILRCBUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(2-methoxyphenyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.654898
• LogD (pH = 7.4): 3.288041
• Log P: 3.3161783
• Molar Refractivity: 114.1454 cm^3
• Polarizability: 43.981346 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.83
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6