(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 425405
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O3S/c1-24-17-18-6-4-16(19-17)20-7-5-12(13(21)9-20)11-2-3-14-15(8-11)23-10-22-14/h2-4,6,8,12-13,21H,5,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: PZNWJJPEVMXIBM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6564631
• LogD (pH = 7.4): 2.951108
• Log P: 2.9567127
• Molar Refractivity: 94.0063 cm^3
• Polarizability: 35.691757 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.73
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3