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

• ChemBase ID: 329601
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C1(=O)C(O)(CNCc2nc(sc2)N)CCCN1CCc1ccccc1
• Canonical SMILES: Nc1scc(n1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c19-17-21-15(12-25-17)11-20-13-18(24)8-4-9-22(16(18)23)10-7-14-5-2-1-3-6-14/h1-3,5-6,12,20,24H,4,7-11,13H2,(H2,19,21)
• InChIKey: CIUUMDWBTMOWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.450911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5814763
• LogD (pH = 7.4): 0.98297423
• Log P: 1.2623202
• Molar Refractivity: 98.777 cm^3
• Polarizability: 38.040524 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 7