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

• ChemBase ID: 526260
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: C1(=O)C(O)(CNCc2nc(sc2)N)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1csc(n1)N
• InChI: InChI=1S/C13H22N4O3S/c1-20-6-5-17-4-2-3-13(19,11(17)18)9-15-7-10-8-21-12(14)16-10/h8,15,19H,2-7,9H2,1H3,(H2,14,16)
• InChIKey: MKDBZOPLIWNESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45034
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6415858
• LogD (pH = 7.4): -1.0771354
• Log P: -0.79778963
• Molar Refractivity: 80.4529 cm^3
• Polarizability: 31.06439 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.2
• LOG S: -1.78
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 7