1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 764761
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(ncc(s1)CN1CCC(c2cnccc2)(CC1)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H23N3OS/c1-16-5-2-3-7-19(16)20-23-14-18(26-20)15-24-11-8-21(25,9-12-24)17-6-4-10-22-13-17/h2-7,10,13-14,25H,8-9,11-12,15H2,1H3
• InChIKey: PNRBNOPCLYJNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46355322
• LogD (pH = 7.4): 2.255286
• Log P: 2.9926953
• Molar Refractivity: 115.8056 cm^3
• Polarizability: 41.305084 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.75
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4