ethyl 1-(3,5-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 410608
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: C1(CN(C(=O)c2cc(cc(c2)OC)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(OC)cc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C25H31NO5/c1-5-31-24(28)25(16-19-10-7-6-9-18(19)2)11-8-12-26(17-25)23(27)20-13-21(29-3)15-22(14-20)30-4/h6-7,9-10,13-15H,5,8,11-12,16-17H2,1-4H3
• InChIKey: NJCMXPDQMOIYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3,5-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3,5-dimethoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(3,5-dimethoxybenzoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.335424
• LogD (pH = 7.4): 4.335424
• Log P: 4.335424
• Molar Refractivity: 119.84 cm^3
• Polarizability: 46.167347 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.95
• LOG S: -3.81
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4