ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxylate

• ChemBase ID: 321223
• Molecular Formular: C22H27ClN2O3S
• Molecular Mass: 434.97938
• Monoisotopic Mass: 434.14309141
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1scnc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-3-28-21(27)22(14-17-6-4-5-7-18(17)23)10-12-25(13-11-22)20(26)9-8-19-16(2)24-15-29-19/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: WBNCOECZILTLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9324856
• LogD (pH = 7.4): 3.9328148
• Log P: 3.932819
• Molar Refractivity: 115.2216 cm^3
• Polarizability: 44.7013 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.42
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6