1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 706249
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cscc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C21H23N3OS/c25-20(14-18-8-13-26-16-18)23-10-6-19(7-11-23)21-22-9-12-24(21)15-17-4-2-1-3-5-17/h1-5,8-9,12-13,16,19H,6-7,10-11,14-15H2
• InChIKey: PMXNLDZSZXDNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-(3-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5930111
• LogD (pH = 7.4): 3.2261543
• Log P: 3.2542915
• Molar Refractivity: 104.788 cm^3
• Polarizability: 40.10659 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: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.46
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5