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

• ChemBase ID: 741390
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1nccs1
• InChI: InChI=1S/C19H25N3O2S/c1-15-5-3-6-16(11-15)12-22-9-4-7-19(24,18(22)23)14-21(2)13-17-20-8-10-25-17/h3,5-6,8,10-11,24H,4,7,9,12-14H2,1-2H3
• InChIKey: HEYYSHDZNQHDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methylbenzyl)-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40780795
• LogD (pH = 7.4): 1.8324
• Log P: 2.0064988
• Molar Refractivity: 100.0334 cm^3
• Polarizability: 38.662872 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -2.42
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6