(3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 402702
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@H](C[C@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-3-2-4-15(9-14)11-20-12-16(10-17(13-20)19(23)24)18(22)21-5-7-25-8-6-21/h2-4,9,16-17H,5-8,10-13H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: QLPJEIYMIHOURC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-methylbenzyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6123955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2767998
• LogD (pH = 7.4): -1.2748611
• Log P: -1.2733426
• Molar Refractivity: 94.6458 cm^3
• Polarizability: 36.688126 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.13
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4