ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 718682
• Molecular Formular: C24H27F2NO3
• Molecular Mass: 415.4728864
• Monoisotopic Mass: 415.19590017
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(ccc(c1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C24H27F2NO3/c1-2-30-23(29)24(12-6-9-18-7-4-3-5-8-18)13-15-27(16-14-24)22(28)20-17-19(25)10-11-21(20)26/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3
• InChIKey: VLLJCFMGTFSABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.155979
• LogD (pH = 7.4): 5.155979
• Log P: 5.155979
• Molar Refractivity: 111.6612 cm^3
• Polarizability: 42.3269 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.57
• LOG S: -6.75
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6