methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 501499
• Molecular Formular: C26H32F3N3O2
• Molecular Mass: 475.5463896
• Monoisotopic Mass: 475.24466194
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)F)F)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cc(F)ccc1F
• InChI: InChI=1S/C26H32F3N3O2/c1-34-26(33)9-6-19-17-30(18-20-16-21(27)7-8-22(20)28)11-10-24(19)31-12-14-32(15-13-31)25-5-3-2-4-23(25)29/h2-5,7-8,16,19,24H,6,9-15,17-18H2,1H3/t19-,24+/m0/s1
• InChIKey: YWTALFRHYOFDSJ-YADARESESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-(2,5-difluorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66949695
• LogD (pH = 7.4): 3.0315964
• Log P: 4.3019075
• Molar Refractivity: 127.3025 cm^3
• Polarizability: 48.2256 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.41
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7