{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 694578
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(nc(cs1)CO)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O3S/c1-18(8-13-3-4-15-16(7-13)23-12-22-15)5-2-6-20(11-18)17-19-14(9-21)10-24-17/h3-4,7,10,21H,2,5-6,8-9,11-12H2,1H3
• InChIKey: FSDVDQASHNRHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5331893
• LogD (pH = 7.4): 3.5333977
• Log P: 3.5334005
• Molar Refractivity: 92.9366 cm^3
• Polarizability: 35.863052 Å^3
• Polar Surface Area: 54.82 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: 2.5
• LOG S: -6.0
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4