ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase ID: 370692
• Molecular Formular: C22H25ClN2O3S
• Molecular Mass: 432.9635
• Monoisotopic Mass: 432.12744135
• SMILES: C1(CN(C(=O)CSc2ccncc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1ccncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3S/c1-2-28-21(27)22(14-17-5-3-6-18(23)13-17)9-4-12-25(16-22)20(26)15-29-19-7-10-24-11-8-19/h3,5-8,10-11,13H,2,4,9,12,14-16H2,1H3
• InChIKey: ODTJGYOLKNAGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.837265
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.559063
• LogD (pH = 7.4): 3.6595123
• Log P: 3.6610012
• Molar Refractivity: 116.2552 cm^3
• Polarizability: 45.446304 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: 4.63
• LOG S: -4.58
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6