3-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 575721
• Molecular Formular: C11H20N4OS
• Molecular Mass: 256.3677
• Monoisotopic Mass: 256.13578228
• SMILES: n1c(scc1CCNCC1(O)CNCCC1)N
• Canonical SMILES: Nc1scc(n1)CCNCC1(O)CCCNC1
• InChI: InChI=1S/C11H20N4OS/c12-10-15-9(6-17-10)2-5-14-8-11(16)3-1-4-13-7-11/h6,13-14,16H,1-5,7-8H2,(H2,12,15)
• InChIKey: FWTZSTXRRKLZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059051
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.7859488
• LogD (pH = 7.4): -3.3369784
• Log P: -0.30097607
• Molar Refractivity: 68.9828 cm^3
• Polarizability: 26.848404 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.85
• LOG S: 0.59
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5