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

• ChemBase ID: 378518
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O2S/c1-4-25-20(24)21(12-18-9-6-5-8-16(18)2)10-7-11-23(15-21)14-19-13-22-17(3)26-19/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3
• InChIKey: ACOQFNMXCMTPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2730565
• LogD (pH = 7.4): 3.00968
• Log P: 4.208468
• Molar Refractivity: 106.0177 cm^3
• Polarizability: 41.1959 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.72
• LOG S: -3.4
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5