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

• ChemBase ID: 469163
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C15H21N3O3S/c1-22-9-6-14(20)18-8-5-11(13(19)10-18)17-15(21)12-4-2-3-7-16-12/h2-4,7,11,13,19H,5-6,8-10H2,1H3,(H,17,21)/t11-,13-/m1/s1
• InChIKey: SCHMFIQKERRVSH-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.162728
• LogD (pH = 7.4): -0.16271116
• Log P: -0.16271085
• Molar Refractivity: 85.4048 cm^3
• Polarizability: 33.046135 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -2.48
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5