3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 746799
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cccc(c1)C)CO
• InChI: InChI=1S/C17H26N2O4/c1-13-4-2-5-14(8-13)9-19-7-3-6-17(23,16(19)22)12-18-15(10-20)11-21/h2,4-5,8,15,18,20-21,23H,3,6-7,9-12H2,1H3
• InChIKey: ZPVMKKXHYPYLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-1-(3-methylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447639
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8233833
• LogD (pH = 7.4): -1.1069423
• Log P: -0.15341842
• Molar Refractivity: 87.8455 cm^3
• Polarizability: 34.386414 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.1
• LOG S: -2.95
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7