4-[1-(pyrimidin-4-yl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 503246
• Molecular Formular: C13H20N4S
• Molecular Mass: 264.3897
• Monoisotopic Mass: 264.14086766
• SMILES: N1(c2ncncc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C13H20N4S/c1-4-14-11-15-13(1)17-5-2-12(3-6-17)16-7-9-18-10-8-16/h1,4,11-12H,2-3,5-10H2
• InChIKey: MJTFVBMWGRJTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(pyrimidin-4-yl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-(1-pyrimidin-4-ylpiperidin-4-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.982291
• LogD (pH = 7.4): -0.09562265
• Log P: 1.1402017
• Molar Refractivity: 78.2756 cm^3
• Polarizability: 29.377653 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.94
• LOG S: -1.04
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2