(3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 619965
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ncsc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1cscn1
• InChI: InChI=1S/C16H24N4O3S/c21-15(18-2-1-14-10-24-11-19-14)12-7-13(9-17-8-12)16(22)20-3-5-23-6-4-20/h10-13,17H,1-9H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: SEOPYOVIKYBBRY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.080147
• LogD (pH = 7.4): -2.60376
• Log P: -1.0448153
• Molar Refractivity: 90.4144 cm^3
• Polarizability: 35.302723 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.13
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5