ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 359961
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H29N3O4S/c1-3-25-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(26-17)14-27-2/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: CAVLMUARXWRKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6588604
• LogD (pH = 7.4): 1.4694959
• Log P: 1.5009295
• Molar Refractivity: 106.7715 cm^3
• Polarizability: 40.892555 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -4.17
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 3