1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 767188
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H25N3O2/c1-15-7-8-18-16(2)20(26-19(18)14-15)21(25)24-12-4-3-6-17(24)9-13-23-11-5-10-22-23/h5,7-8,10-11,14,17H,3-4,6,9,12-13H2,1-2H3
• InChIKey: RVQKTBCKRWFACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5767434
• LogD (pH = 7.4): 3.5768776
• Log P: 3.5768795
• Molar Refractivity: 113.4008 cm^3
• Polarizability: 39.639267 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.02
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4