4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 332034
• Molecular Formular: C17H27N3S
• Molecular Mass: 305.48138
• Monoisotopic Mass: 305.19256888
• SMILES: N1(C2CCN(Cc3ncc(cc3)CC)CC2)CCSCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N3S/c1-2-15-3-4-16(18-13-15)14-19-7-5-17(6-8-19)20-9-11-21-12-10-20/h3-4,13,17H,2,5-12,14H2,1H3
• InChIKey: KDFGSBGHRGEPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Log P: 2.124397
• Molar Refractivity: 92.375 cm^3
• Polarizability: 36.12811 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6304127
• LogD (pH = 7.4): 0.2848221

供应商提供(Chembridge)

• Log P: 2.18
• LOG S: -0.98
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0