2-(2-chlorophenoxy)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 590053
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O3/c1-30-23-11-5-3-9-21(23)27-15-13-26(14-16-27)19-7-6-12-28(17-19)24(29)18-31-22-10-4-2-8-20(22)25/h2-5,8-11,19H,6-7,12-18H2,1H3
• InChIKey: YOEJGZHZHHOVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenoxy)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569815
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7732573
• LogD (pH = 7.4): 3.3343632
• Log P: 3.6027896
• Molar Refractivity: 123.2683 cm^3
• Polarizability: 47.681473 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -3.56
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5