2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 759913
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H24N2O2/c1-14-10-11-17-16(3)21(26-20(17)15(14)2)22(25)24-13-7-5-9-19(24)18-8-4-6-12-23-18/h4,6,8,10-12,19H,5,7,9,13H2,1-3H3
• InChIKey: IPQAPAQUKGCTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.52696
• LogD (pH = 7.4): 4.541039
• Log P: 4.541222
• Molar Refractivity: 102.5928 cm^3
• Polarizability: 40.0229 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -5.48
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2