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

• ChemBase ID: 653183
• Molecular Formular: C23H29ClFN3O
• Molecular Mass: 417.9472632
• Monoisotopic Mass: 417.19831846
• SMILES: N1(C2CN(Cc3cc(c(cc3)Cl)F)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C23H29ClFN3O/c1-29-21-7-5-19(6-8-21)27-11-13-28(14-12-27)20-3-2-10-26(17-20)16-18-4-9-22(24)23(25)15-18/h4-9,15,20H,2-3,10-14,16-17H2,1H3
• InChIKey: DBSDWFUDLSPVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.128952 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8227348
• LogD (pH = 7.4): 3.601738
• Log P: 4.7261667
• Molar Refractivity: 117.864 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -3.75