(3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 664543
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)N1CCSCC1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1CCSCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-2-3-15(11-19-12)20-16(22)13-8-14(10-18-9-13)17(23)21-4-6-24-7-5-21/h2-3,11,13-14,18H,4-10H2,1H3,(H,20,22)/t13-,14+/m0/s1
• InChIKey: XDJQQCVVUFVLOB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3S*,5R*)-N-(6-methylpyridin-3-yl)-5-(thiomorpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3849275
• LogD (pH = 7.4): -1.7957383
• Log P: -0.23564047
• Molar Refractivity: 96.6948 cm^3
• Polarizability: 37.001797 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3