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

• ChemBase ID: 626231
• Molecular Formular: C16H26N2OS
• Molecular Mass: 294.45544
• Monoisotopic Mass: 294.17658446
• SMILES: n1c(csc1C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(n1)C)CC=C(C)C
• InChI: InChI=1S/C16H26N2OS/c1-13(2)5-7-16(12-19)6-4-8-18(11-16)9-15-10-20-14(3)17-15/h5,10,19H,4,6-9,11-12H2,1-3H3
• InChIKey: NCDJBFHPEDLREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41715765
• LogD (pH = 7.4): 2.0079668
• Log P: 2.3056862
• Molar Refractivity: 85.7156 cm^3
• Polarizability: 33.131386 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: 2.73
• LOG S: -2.67
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5