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

• ChemBase ID: 494405
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCSC)O)c1ccncc1
• Canonical SMILES: CSCCCN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C15H23N3O2S/c1-21-10-2-8-18-9-5-13(14(19)11-18)17-15(20)12-3-6-16-7-4-12/h3-4,6-7,13-14,19H,2,5,8-11H2,1H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: NOQAOKWTIALMQV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7707033
• LogD (pH = 7.4): -1.0332382
• Log P: 0.17463753
• Molar Refractivity: 86.2617 cm^3
• Polarizability: 33.320034 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.66
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6