3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 818784
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: C1(=O)C(O)(CNCc2cscc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cscc1
• InChI: InChI=1S/C14H22N2O3S/c1-19-7-6-16-5-2-4-14(18,13(16)17)11-15-9-12-3-8-20-10-12/h3,8,10,15,18H,2,4-7,9,11H2,1H3
• InChIKey: CCPFZPBFXWHOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-{[(3-thienylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.400315
• LogD (pH = 7.4): -0.71963495
• Log P: 0.3870636
• Molar Refractivity: 78.6988 cm^3
• Polarizability: 30.74824 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -2.96
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7