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

• ChemBase ID: 574208
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h3-4,6-7,11,18,21H,1,5,8-10,12-13H2,2H3
• InChIKey: HTEVOPITRZAAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(prop-2-en-1-ylamino)methyl]piperidin-2-one
• Synonyms: 3-[(allylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98699224
• LogD (pH = 7.4): 0.6416337
• Log P: 1.8982683
• Molar Refractivity: 84.7534 cm^3
• Polarizability: 32.891376 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -2.9
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6