ethyl 1-{6-[4-(methylsulfanyl)phenyl]-3-(thiomorpholine-4-carbonyl)pyridin-2-yl}piperidine-4-carboxylate

• ChemBase ID: 340550
• Molecular Formular: C25H31N3O3S2
• Molecular Mass: 485.66194
• Monoisotopic Mass: 485.18068387
• SMILES: c1(c(C(=O)N2CCSCC2)ccc(n1)c1ccc(SC)cc1)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)N1CCSCC1)c1ccc(cc1)SC
• InChI: InChI=1S/C25H31N3O3S2/c1-3-31-25(30)19-10-12-27(13-11-19)23-21(24(29)28-14-16-33-17-15-28)8-9-22(26-23)18-4-6-20(32-2)7-5-18/h4-9,19H,3,10-17H2,1-2H3
• InChIKey: RURNXPHUFGVXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{6-[4-(methylsulfanyl)phenyl]-3-(thiomorpholine-4-carbonyl)pyridin-2-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{6-[4-(methylsulfanyl)phenyl]-3-(thiomorpholine-4-carbonyl)pyridin-2-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[6-[4-(methylthio)phenyl]-3-(4-thiomorpholinylcarbonyl)-2-pyridinyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.303688
• LogD (pH = 7.4): 4.353655
• Log P: 4.3543315
• Molar Refractivity: 138.2978 cm^3
• Polarizability: 53.703068 Å^3
• Polar Surface Area: 62.74 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: 4.74
• LOG S: -7.24
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4