1-(2-phenylethyl)-4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 835235
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H38N2O3/c1-2-21-32-27-9-6-17-30(22-27)28(31)24-10-12-25(13-11-24)33-26-15-19-29(20-16-26)18-14-23-7-4-3-5-8-23/h3-5,7-8,10-13,26-27H,2,6,9,14-22H2,1H3
• InChIKey: HQGCTEZAKVLLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(2-phenylethyl)-4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3378131
• LogD (pH = 7.4): 2.997745
• Log P: 4.451427
• Molar Refractivity: 133.739 cm^3
• Polarizability: 51.74518 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -5.58
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7