N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 743355
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCSC)O)c1nccnc1
• Canonical SMILES: CSCCCN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C14H22N4O2S/c1-21-8-2-6-18-7-3-11(13(19)10-18)17-14(20)12-9-15-4-5-16-12/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3,(H,17,20)/t11-,13-/m1/s1
• InChIKey: CVMOVTHJLKOJAR-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[3-(methylsulfanyl)propyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[3-(methylthio)propyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5503538
• LogD (pH = 7.4): -1.8029927
• Log P: -0.6571846
• Molar Refractivity: 83.7328 cm^3
• Polarizability: 32.452328 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.49
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6