(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 436728
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H35N3O3/c1-17(2)12-23-22(27)20-11-19(14-24-7-9-28-10-8-24)15-25(16-20)13-18-3-5-21(26)6-4-18/h3-6,17,19-20,26H,7-16H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: DDKQXGFXSXIPJF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(4-hydroxybenzyl)-N-isobutyl-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8655815
• LogD (pH = 7.4): 0.104985446
• Log P: 1.3952968
• Molar Refractivity: 112.3754 cm^3
• Polarizability: 43.89003 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -1.48
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6