ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 720525
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: C1(CN(C(=O)c2c(ccs2)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1sccc1C)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO3S/c1-4-26-21(25)22(14-18-9-6-5-8-16(18)2)11-7-12-23(15-22)20(24)19-17(3)10-13-27-19/h5-6,8-10,13H,4,7,11-12,14-15H2,1-3H3
• InChIKey: ULSNONSDYNIVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0770693
• LogD (pH = 7.4): 5.0770693
• Log P: 5.0770693
• Molar Refractivity: 108.8447 cm^3
• Polarizability: 41.558037 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.98
• LOG S: -4.15
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4