ethyl 4-benzyl-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 544621
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(cc2)OC)COCC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)COCC)OC)Cc1ccccc1
• InChI: InChI=1S/C26H35NO4/c1-4-30-20-23-17-22(11-12-24(23)29-3)19-27-15-13-26(14-16-27,25(28)31-5-2)18-21-9-7-6-8-10-21/h6-12,17H,4-5,13-16,18-20H2,1-3H3
• InChIKey: GXBIBXKNCDLHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2740607
• LogD (pH = 7.4): 4.0328994
• Log P: 4.6997557
• Molar Refractivity: 124.4762 cm^3
• Polarizability: 48.630863 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.87
• LOG S: -4.13
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6