1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazine

• ChemBase ID: 585497
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCNCC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)N1CCNCC1
• InChI: InChI=1S/C24H31N3O2/c28-24(27-18-13-25-14-19-27)21-6-8-22(9-7-21)29-23-11-16-26(17-12-23)15-10-20-4-2-1-3-5-20/h1-9,23,25H,10-19H2
• InChIKey: CDLCZDCXHWBBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• IUPAC Traditional name: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• Synonyms: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.769768
• LogD (pH = 7.4): 0.60397995
• Log P: 2.617579
• Molar Refractivity: 116.9671 cm^3
• Polarizability: 45.21566 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.38
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6