1-[(2-ethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 447900
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(C1CN(Cc2c(OCC)cccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H27NO3/c1-3-26-21-12-5-4-8-18(21)15-23-13-7-10-19(16-23)22(24)17-9-6-11-20(14-17)25-2/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3
• InChIKey: KWQGFFATRBRDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(2-ethoxyphenyl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: [1-(2-ethoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349636
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6840795
• LogD (pH = 7.4): 3.4096072
• Log P: 3.9393651
• Molar Refractivity: 104.3207 cm^3
• Polarizability: 40.545456 Å^3
• Polar Surface Area: 38.77 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: 4.8
• LOG S: -3.0
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4