(3R,5S)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 376626
• Molecular Formular: C16H25N5O4S
• Molecular Mass: 383.4658
• Monoisotopic Mass: 383.16272531
• SMILES: n1c(noc1CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N5O4S/c1-26-10-13-19-14(25-20-13)9-18-15(22)11-6-12(8-17-7-11)16(23)21-2-4-24-5-3-21/h11-12,17H,2-10H2,1H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: BKUBVNZEDTXPBS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1187572
• LogD (pH = 7.4): -2.5704732
• Log P: -1.009315
• Molar Refractivity: 98.0765 cm^3
• Polarizability: 37.586273 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.17
• LOG S: -2.31
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6