1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase ID: 761022
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-14-4-5-18-16(3)20(26-19(18)10-14)21(25)23-8-6-17(7-9-23)13-24-12-15(2)11-22-24/h4-5,10-12,17H,6-9,13H2,1-3H3
• InChIKey: FEXQVYWVAZEEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5888467
• LogD (pH = 7.4): 3.5889688
• Log P: 3.5889702
• Molar Refractivity: 114.0144 cm^3
• Polarizability: 39.480137 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: 2.61
• LOG S: -3.99
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3