1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 494154
• Molecular Formular: C27H36ClN3O2
• Molecular Mass: 470.04664
• Monoisotopic Mass: 469.24960509
• SMILES: N1(C(=O)CC)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: CCC(=O)N1CCCCC1CCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H36ClN3O2/c1-2-27(32)31-13-4-3-9-24(31)12-18-33-26-11-5-7-22(19-26)21-29-14-16-30(17-15-29)25-10-6-8-23(28)20-25/h5-8,10-11,19-20,24H,2-4,9,12-18,21H2,1H3
• InChIKey: SBNBYIKBERMBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-(3-chlorophenyl)-4-{3-[2-(1-propionyl-2-piperidinyl)ethoxy]benzyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8961117
• LogD (pH = 7.4): 4.581802
• Log P: 5.0154233
• Molar Refractivity: 136.0121 cm^3
• Polarizability: 52.4993 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.08
• LOG S: -5.66
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7