3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 711525
• Molecular Formular: C12H22N4OS
• Molecular Mass: 270.39428
• Monoisotopic Mass: 270.15143234
• SMILES: c1(n(ccn1)C)SCCNCC1(O)CNCCC1
• Canonical SMILES: Cn1ccnc1SCCNCC1(O)CCCNC1
• InChI: InChI=1S/C12H22N4OS/c1-16-7-5-15-11(16)18-8-6-14-10-12(17)3-2-4-13-9-12/h5,7,13-14,17H,2-4,6,8-10H2,1H3
• InChIKey: HCYNJHJETUWMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -5.3015203
• LogD (pH = 7.4): -2.7821887
• Log P: 0.10165799
• Molar Refractivity: 75.1868 cm^3
• Polarizability: 29.646732 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.059524
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.13
• LOG S: -0.28
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3