3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 527887
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N3O3/c1-11-15(16-13(22)3-2-4-14(16)24-11)18(23)21-9-5-12(6-10-21)17-19-7-8-20-17/h7-8,12H,2-6,9-10H2,1H3,(H,19,20)
• InChIKey: LIGHXNSOUQDDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.96

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.893452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18905869
• LogD (pH = 7.4): 0.9120676
• Log P: 0.9573145
• Molar Refractivity: 90.0848 cm^3
• Polarizability: 33.419827 Å^3
• Polar Surface Area: 79.2 Å^2