1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 581386
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-4-23-12-9-22-20(23)16-7-10-24(11-8-16)21(25)19-15(3)17-6-5-14(2)13-18(17)26-19/h5-6,9,12-13,16H,4,7-8,10-11H2,1-3H3
• InChIKey: XWOFHHGZFVXWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5494802
• LogD (pH = 7.4): 3.2011855
• Log P: 3.2319865
• Molar Refractivity: 102.5678 cm^3
• Polarizability: 39.56279 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.56
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3