2-({[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 705754
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-24-18-9-8-15(12-19(18)25-2)20(23)22-11-5-7-17(13-22)26-14-16-6-3-4-10-21-16/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3
• InChIKey: JTUOSFBXUJVUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(3,4-dimethoxybenzoyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9546177
• LogD (pH = 7.4): 1.9626539
• Log P: 1.9627573
• Molar Refractivity: 98.0444 cm^3
• Polarizability: 37.910885 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.29
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6