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

• ChemBase ID: 855982
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(scc1CNCC1(O)CNCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C17H23N3OS/c1-13-4-2-5-14(8-13)16-20-15(10-22-16)9-19-12-17(21)6-3-7-18-11-17/h2,4-5,8,10,18-19,21H,3,6-7,9,11-12H2,1H3
• InChIKey: FSTHOVLLSGCFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1880274
• LogD (pH = 7.4): -0.28847247
• Log P: 2.1448789
• Molar Refractivity: 100.2525 cm^3
• Polarizability: 35.977478 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -2.59
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5