(1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 378964
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(ncc(s1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N4OS/c1-15-5-3-4-6-18(15)21-23-13-17(27-21)14-25-10-7-16(8-11-25)19(26)20-22-9-12-24(20)2/h3-6,9,12-13,16,19,26H,7-8,10-11,14H2,1-2H3
• InChIKey: QKWURTOSHANHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25812942
• LogD (pH = 7.4): 2.2879498
• Log P: 3.1375287
• Molar Refractivity: 119.8147 cm^3
• Polarizability: 42.61563 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.55
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5