{3-[(3-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl}methanol

• ChemBase ID: 485863
• Molecular Formular: C16H19ClN2OS
• Molecular Mass: 322.85286
• Monoisotopic Mass: 322.09066192
• SMILES: c1(N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)nccs1
• Canonical SMILES: OCC1(CCCN(C1)c1nccs1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2OS/c17-14-4-1-3-13(9-14)10-16(12-20)5-2-7-19(11-16)15-18-6-8-21-15/h1,3-4,6,8-9,20H,2,5,7,10-12H2
• InChIKey: JWAQPCKCJCBDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9175336
• LogD (pH = 7.4): 3.9192958
• Log P: 3.9193184
• Molar Refractivity: 87.4555 cm^3
• Polarizability: 33.412487 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -3.95
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4