3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 454714
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H24N2O2/c1-27-22-9-8-18-12-20(7-6-19(18)13-22)23(26)21-5-3-11-25(16-21)15-17-4-2-10-24-14-17/h2,4,6-10,12-14,21H,3,5,11,15-16H2,1H3
• InChIKey: XBTGMSHPLDNZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• Synonyms: (6-methoxy-2-naphthyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.421104
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1647273
• LogD (pH = 7.4): 2.910691
• Log P: 3.5120327
• Molar Refractivity: 107.4022 cm^3
• Polarizability: 42.83878 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -3.06
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4