1-{2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 353012
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C16H19N3OS/c1-21-14-6-2-4-12(10-14)16-17-8-7-15(18-16)19-9-3-5-13(20)11-19/h2,4,6-8,10,13,20H,3,5,9,11H2,1H3
• InChIKey: MVQWORILXKEWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[3-(methylsulfanyl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[3-(methylthio)phenyl]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3735523
• LogD (pH = 7.4): 3.6238856
• Log P: 3.6282663
• Molar Refractivity: 99.1379 cm^3
• Polarizability: 33.93477 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.02
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3