(3R,5S)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 847136
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCSc2ccc(cc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3S/c1-15-2-4-18(5-3-15)27-11-6-22-19(24)16-12-17(14-21-13-16)20(25)23-7-9-26-10-8-23/h2-5,16-17,21H,6-14H2,1H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: PHQWMAAOPVLYEL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-{2-[(4-methylphenyl)thio]ethyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.681591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0979342
• LogD (pH = 7.4): -0.6218329
• Log P: 0.9371081
• Molar Refractivity: 108.5085 cm^3
• Polarizability: 42.26154 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.28
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6