1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase ID: 567628
• Molecular Formular: C22H35ClN4
• Molecular Mass: 390.9931
• Monoisotopic Mass: 390.25502482
• SMILES: N1(CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H35ClN4/c1-2-24-11-8-20(9-12-24)27-10-4-7-22(18-27)26-15-13-25(14-16-26)21-6-3-5-19(23)17-21/h3,5-6,17,20,22H,2,4,7-16,18H2,1H3
• InChIKey: MKHGIGNYXPVHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]piperazine
• Synonyms: 3-[4-(3-chlorophenyl)-1-piperazinyl]-1'-ethyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5371964
• LogD (pH = 7.4): 0.24983707
• Log P: 3.4002771
• Molar Refractivity: 116.7715 cm^3
• Polarizability: 45.19959 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.37
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 3