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

• ChemBase ID: 445382
• Molecular Formular: C21H31ClFN3O2
• Molecular Mass: 411.9411432
• Monoisotopic Mass: 411.20888315
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(CC3)C)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H31ClFN3O2/c1-24-10-12-26(13-11-24)20-8-9-25(14-16(20)6-7-21(27)28-2)15-17-18(22)4-3-5-19(17)23/h3-5,16,20H,6-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: FQHQRXFDIJMBFS-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8786563
• LogD (pH = 7.4): 1.0985745
• Log P: 2.729428
• Molar Refractivity: 111.176 cm^3
• Polarizability: 43.379574 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -0.96
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6