3-({[1-(4-propylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 818398
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-2-4-17-6-8-19(9-7-17)21(24)23-13-10-20(11-14-23)25-16-18-5-3-12-22-15-18/h3,5-9,12,15,20H,2,4,10-11,13-14,16H2,1H3
• InChIKey: VDAYGAVYASMFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0816345
• LogD (pH = 7.4): 3.1409583
• Log P: 3.1417837
• Molar Refractivity: 100.1042 cm^3
• Polarizability: 38.31136 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -2.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6