[3-propyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 541077
• Molecular Formular: C13H22N2OS
• Molecular Mass: 254.39158
• Monoisotopic Mass: 254.14528433
• SMILES: n1c(scc1)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C13H22N2OS/c1-2-4-13(11-16)5-3-7-15(10-13)9-12-14-6-8-17-12/h6,8,16H,2-5,7,9-11H2,1H3
• InChIKey: QGXYSNVHDLMWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-propyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-propyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [3-propyl-1-(1,3-thiazol-2-ylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08507879
• LogD (pH = 7.4): 1.5268546
• Log P: 1.8483078
• Molar Refractivity: 71.1245 cm^3
• Polarizability: 27.935125 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -2.39
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5