1-[(4-ethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 401897
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2ccc(cc2)OCC)CCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C22H27NO3/c1-3-26-19-12-10-17(11-13-19)15-23-14-6-7-18(16-23)22(24)20-8-4-5-9-21(20)25-2/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3
• InChIKey: ZVCIVTLDAQIOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(4-ethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• Synonyms: [1-(4-ethoxybenzyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025522
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6751091
• LogD (pH = 7.4): 3.4028497
• Log P: 3.9393651
• Molar Refractivity: 104.3207 cm^3
• Polarizability: 40.547188 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: -3.24
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4