2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 570161
• Molecular Formular: C34H39N3O2
• Molecular Mass: 521.69236
• Monoisotopic Mass: 521.3042275
• SMILES: N1(C(=O)Cc2ccccc2)CCN(CC1)CCOc1cc(CN2CCC3(C=Cc4c3cccc4)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1cccc(c1)CN1CCC2(CC1)C=Cc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C34H39N3O2/c38-33(26-28-7-2-1-3-8-28)37-21-19-35(20-22-37)23-24-39-31-11-6-9-29(25-31)27-36-17-15-34(16-18-36)14-13-30-10-4-5-12-32(30)34/h1-14,25H,15-24,26-27H2
• InChIKey: POWFOSYCNMXXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1'-(3-{2-[4-(phenylacetyl)-1-piperazinyl]ethoxy}benzyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8858259
• LogD (pH = 7.4): 3.7952993
• Log P: 5.0256796
• Molar Refractivity: 159.7425 cm^3
• Polarizability: 61.616238 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: 4
• H Donor: 0
• Log P: 5.9
• LOG S: -5.08
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8