(2S,3R)-2-amino-3-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 823309
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)Oc1ccccc1C)N)O
• InChI: InChI=1S/C16H24N2O3/c1-11-5-3-4-6-14(11)21-13-7-9-18(10-8-13)16(20)15(17)12(2)19/h3-6,12-13,15,19H,7-10,17H2,1-2H3/t12-,15+/m1/s1
• InChIKey: QTKMAPMPHQFKFG-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]butan-1-one
• Synonyms: (2R,3S)-3-amino-4-[4-(2-methylphenoxy)-1-piperidinyl]-4-oxo-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7257645
• LogD (pH = 7.4): -0.032310404
• Log P: 0.5969959
• Molar Refractivity: 81.1008 cm^3
• Polarizability: 31.972408 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.04
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4