3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 452065
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-2-5-18(12-16)13-22-9-3-8-20(25,19(22)24)15-21-10-6-17(14-23)7-11-21/h2,4-5,12,17,23,25H,3,6-11,13-15H2,1H3
• InChIKey: NXQLBELGIUDYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-3-{[4-(hydroxymethyl)-1-piperidinyl]methyl}-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9605427
• LogD (pH = 7.4): -0.47153926
• Log P: 1.3287268
• Molar Refractivity: 99.4277 cm^3
• Polarizability: 38.546124 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.66
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5