1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 525528
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)25-12-9-23-21(25)16-7-10-24(11-8-16)22(26)20-15(3)18-6-5-17(27-4)13-19(18)28-20/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
• InChIKey: WVJAMXZVRKKSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 4-(1-isopropylimidazol-2-yl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.85
• LOG S: -3.56
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 108.4086 cm^3
• Polarizability: 42.15448 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.308537
• LogD (pH = 7.4): 2.9484036
• Log P: 2.9774687