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

• ChemBase ID: 577364
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C24H28N2O2/c1-16-10-13-21-18(3)23(28-22(21)17(16)2)24(27)26-15-7-5-9-20(26)12-11-19-8-4-6-14-25-19/h4,6,8,10,13-14,20H,5,7,9,11-12,15H2,1-3H3
• InChIKey: PWIZMUWOVOXIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8673573
• LogD (pH = 7.4): 4.914075
• Log P: 4.9147067
• Molar Refractivity: 111.9721 cm^3
• Polarizability: 43.71506 Å^3
• Polar Surface Area: 46.34 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: 4.78
• LOG S: -6.48
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4