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

• ChemBase ID: 547562
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1nc(sc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1csc(n1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-5-3-6-16(9-14)11-22-8-4-7-19(24,18(22)23)13-20-10-17-12-25-15(2)21-17/h3,5-6,9,12,20,24H,4,7-8,10-11,13H2,1-2H3
• InChIKey: UZHHRKPBERBQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.049026627
• LogD (pH = 7.4): 1.4952329
• Log P: 1.7548211
• Molar Refractivity: 99.3302 cm^3
• Polarizability: 38.579544 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -4.06
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6