4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 313809
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: N1(C(=O)c2cocc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cocc1)SCCN1CCOCC1
• InChI: InChI=1S/C21H28N4O3S/c1-16-13-22-21(29-12-8-24-6-10-27-11-7-24)23-19(16)17-3-2-5-25(14-17)20(26)18-4-9-28-15-18/h4,9,13,15,17H,2-3,5-8,10-12,14H2,1H3
• InChIKey: YWSXXBAFJPOCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-[1-(3-furoyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6690025
• LogD (pH = 7.4): 2.382103
• Log P: 2.4058363
• Molar Refractivity: 115.3841 cm^3
• Polarizability: 43.71707 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.7
• LOG S: -3.07
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6