{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 638821
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1(nc(cs1)CO)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-5-2-4-14(8-16)9-18(13-22)6-3-7-20(12-18)17-19-15(10-21)11-24-17/h2,4-5,8,11,21-22H,3,6-7,9-10,12-13H2,1H3
• InChIKey: LATFPNMJDHEEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-(hydroxymethyl)-3-(3-methoxybenzyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4715135
• LogD (pH = 7.4): 2.471722
• Log P: 2.4717245
• Molar Refractivity: 95.4076 cm^3
• Polarizability: 36.530125 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.55
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6