6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase ID: 340323
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: C1(C2(C1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-3-34-26-19-22(9-10-25(26)33-2)21-29-13-11-28(12-14-29)20-24(28)27(32)31-17-15-30(16-18-31)23-7-5-4-6-8-23/h4-10,19,24H,3,11-18,20-21H2,1-2H3
• InChIKey: CTXBKOXNZHUEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• Synonyms: 6-(3-ethoxy-4-methoxybenzyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.90032506
• LogD (pH = 7.4): 2.678022
• Log P: 3.5312083
• Molar Refractivity: 136.0433 cm^3
• Polarizability: 52.42987 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.72
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4