1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 320838
• Molecular Formular: C23H29ClFN3O
• Molecular Mass: 417.9472632
• Monoisotopic Mass: 417.19831846
• SMILES: N1(C2CN(Cc3c(cc(cc3)F)Cl)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C23H29ClFN3O/c1-29-22-8-6-20(7-9-22)27-11-13-28(14-12-27)21-3-2-10-26(17-21)16-18-4-5-19(25)15-23(18)24/h4-9,15,21H,2-3,10-14,16-17H2,1H3
• InChIKey: CTSAWNAZQBOORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-[1-(2-chloro-4-fluorobenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8467684
• LogD (pH = 7.4): 3.631114
• Log P: 4.7261667
• Molar Refractivity: 117.864 cm^3
• Polarizability: 45.109985 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -3.49
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4