1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 366233
• Molecular Formular: C22H33ClN4O
• Molecular Mass: 404.97662
• Monoisotopic Mass: 404.23428938
• SMILES: N1(CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33ClN4O/c1-18(28)24-10-7-20(8-11-24)27-9-3-6-22(17-27)26-14-12-25(13-15-26)21-5-2-4-19(23)16-21/h2,4-5,16,20,22H,3,6-15,17H2,1H3
• InChIKey: XUXCBLYSVKWKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• Synonyms: 1'-acetyl-3-[4-(3-chlorophenyl)-1-piperazinyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2922658
• LogD (pH = 7.4): 0.1069599
• Log P: 2.2703636
• Molar Refractivity: 116.2941 cm^3
• Polarizability: 44.87092 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -2.1
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3