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

• ChemBase ID: 499437
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(SC)ccc2)CNC1)N1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c1-26-17-4-2-3-14(9-17)11-21-18(23)15-10-16(13-20-12-15)19(24)22-5-7-25-8-6-22/h2-4,9,15-16,20H,5-8,10-13H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: HEWADLIZXPUWEX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.77
• LOG S: -2.61
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.428915
• LogD (pH = 7.4): -0.95280904
• Log P: 0.6061244
• Molar Refractivity: 103.7877 cm^3
• Polarizability: 40.494724 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.453118
• H Acceptors: 4
• H Donor: 2