ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 316056
• Molecular Formular: C20H22ClNO3S
• Molecular Mass: 391.91158
• Monoisotopic Mass: 391.10089225
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)c1sccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccs1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(14-15-6-3-4-7-16(15)21)9-11-22(12-10-20)18(23)17-8-5-13-26-17/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: VOZVXWLFBSOVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-(2-thienylcarbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.498364
• LogD (pH = 7.4): 4.498364
• Log P: 4.498364
• Molar Refractivity: 103.7211 cm^3
• Polarizability: 39.93553 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.56
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4