ethyl 4-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 431952
• Molecular Formular: C15H27N3O3S
• Molecular Mass: 329.45818
• Monoisotopic Mass: 329.17731274
• SMILES: N1(C(=O)CSC)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CSC
• InChI: InChI=1S/C15H27N3O3S/c1-3-21-15(20)17-9-7-16(8-10-17)13-5-4-6-18(11-13)14(19)12-22-2/h13H,3-12H2,1-2H3
• InChIKey: YHIPTJLXBPHFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38831902
• LogD (pH = 7.4): 0.5232863
• Log P: 0.5649605
• Molar Refractivity: 88.6633 cm^3
• Polarizability: 34.63023 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -1.86
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2