[(4-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine

• ChemBase ID: 781822
• Molecular Formular: C29H33FN2O2
• Molecular Mass: 460.5829232
• Monoisotopic Mass: 460.25260653
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc(c1)F)CCc1ccccc1
• InChI: InChI=1S/C29H33FN2O2/c1-31(18-16-23-7-3-2-4-8-23)20-24-12-14-28(15-13-24)34-22-25-9-6-17-32(21-25)29(33)26-10-5-11-27(30)19-26/h2-5,7-8,10-15,19,25H,6,9,16-18,20-22H2,1H3
• InChIKey: ZDGFDAVCRPRIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• IUPAC Traditional name: [(4-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• Synonyms: (4-{[1-(3-fluorobenzoyl)-3-piperidinyl]methoxy}benzyl)methyl(2-phenylethyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.3
• LOG S: -6.22
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.176146
• LogD (pH = 7.4): 3.5609474
• Log P: 5.52284
• Molar Refractivity: 135.7599 cm^3
• Polarizability: 51.81135 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3