[1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 393377
• Molecular Formular: C24H25FN2O2S
• Molecular Mass: 424.5309032
• Monoisotopic Mass: 424.16207727
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(n1)Cc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C24H25FN2O2S/c25-20-10-5-4-9-19(20)14-24(17-28)11-6-12-27(16-24)23(29)21-15-30-22(26-21)13-18-7-2-1-3-8-18/h1-5,7-10,15,28H,6,11-14,16-17H2
• InChIKey: PNVVSHMYWUFXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3069277
• LogD (pH = 7.4): 4.306929
• Log P: 4.306929
• Molar Refractivity: 116.6276 cm^3
• Polarizability: 44.34602 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -5.33
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6