3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 657016
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCSCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCSCC1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3
• InChIKey: KTTZZGZDOFQPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23505914
• LogD (pH = 7.4): 1.5155988
• Log P: 2.642813
• Molar Refractivity: 105.3951 cm^3
• Polarizability: 40.988018 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -3.54
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4