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

• ChemBase ID: 695156
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: n1c(scc1)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C13H20N2OS/c1-2-4-13(11-16)5-3-7-15(10-13)9-12-14-6-8-17-12/h2,6,8,16H,1,3-5,7,9-11H2
• InChIKey: RSAPHCXBEZACBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4215269
• LogD (pH = 7.4): 1.2048873
• Log P: 1.5443199
• Molar Refractivity: 71.1686 cm^3
• Polarizability: 27.692335 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: 2.36
• LOG S: -2.05
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5