ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 578597
• Molecular Formular: C25H33NO4
• Molecular Mass: 411.53382
• Monoisotopic Mass: 411.24095854
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(cc2)OC)OCC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)OCC)OC)Cc1ccccc1
• InChI: InChI=1S/C25H33NO4/c1-4-29-23-17-21(11-12-22(23)28-3)19-26-15-13-25(14-16-26,24(27)30-5-2)18-20-9-7-6-8-10-20/h6-12,17H,4-5,13-16,18-19H2,1-3H3
• InChIKey: ASEYZTWSCZOPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-(3-ethoxy-4-methoxybenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3733084
• LogD (pH = 7.4): 4.1077943
• Log P: 4.6663074
• Molar Refractivity: 119.3723 cm^3
• Polarizability: 46.778442 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.73
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5