1-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 685607
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C16H24N4O2S/c1-23-16-17-10-12(11-18-16)15(22)20-6-2-13(3-7-20)19-8-4-14(21)5-9-19/h10-11,13-14,21H,2-9H2,1H3
• InChIKey: LEVKDDHSYOJZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.4744 cm^3
• Polarizability: 35.418762 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.179257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1943579
• LogD (pH = 7.4): -1.5945777
• Log P: -4.0323834E-4

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.55