methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 648313
• Molecular Formular: C27H35ClFN3O3
• Molecular Mass: 504.0365032
• Monoisotopic Mass: 503.2350979
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(c4c(OC)cccc4)CC3)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H35ClFN3O3/c1-34-26-9-4-3-8-25(26)32-16-14-31(15-17-32)24-12-13-30(18-20(24)10-11-27(33)35-2)19-21-22(28)6-5-7-23(21)29/h3-9,20,24H,10-19H2,1-2H3/t20-,24+/m0/s1
• InChIKey: BTZFOWXADSTJFK-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-(2-chloro-6-fluorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75882095
• LogD (pH = 7.4): 3.0276594
• Log P: 4.462877
• Molar Refractivity: 138.1377 cm^3
• Polarizability: 53.26161 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -4.18
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7