3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide

• ChemBase ID: 861154
• Molecular Formular: C26H34ClFN4O
• Molecular Mass: 473.0257632
• Monoisotopic Mass: 472.24051763
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C26H34ClFN4O/c1-29-26(33)11-10-21-19-30(18-20-6-2-3-7-22(20)27)13-12-24(21)31-14-16-32(17-15-31)25-9-5-4-8-23(25)28/h2-9,21,24H,10-19H2,1H3,(H,29,33)/t21-,24+/m0/s1
• InChIKey: HWNUFLHTSQQLDP-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide
• Synonyms: 3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12246729
• LogD (pH = 7.4): 2.604282
• Log P: 3.8913877
• Molar Refractivity: 133.6243 cm^3
• Polarizability: 51.166378 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.63
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7