3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 424010
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C1(=O)C(O)(CNCc2sc(cc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-16-8-9-18(25-16)14-21-15-20(24)11-5-12-22(19(20)23)13-10-17-6-3-2-4-7-17/h2-4,6-9,21,24H,5,10-15H2,1H3
• InChIKey: NDWBYSKLGSFMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4431879
• LogD (pH = 7.4): 2.1259408
• Log P: 3.2254736
• Molar Refractivity: 101.8633 cm^3
• Polarizability: 39.530594 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.34
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7