3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 683390
• Molecular Formular: C19H25NOS
• Molecular Mass: 315.4729
• Monoisotopic Mass: 315.16568543
• SMILES: N1(C(CC=C)(CC=C)CCCC1)Cc1scc(C#CCO)c1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1scc(c1)C#CCO
• InChI: InChI=1S/C19H25NOS/c1-3-9-19(10-4-2)11-5-6-12-20(19)15-18-14-17(16-22-18)8-7-13-21/h3-4,14,16,21H,1-2,5-6,9-13,15H2
• InChIKey: SGFRTYDDLFTMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-{5-[(2,2-diallylpiperidin-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.941876
• LogD (pH = 7.4): 1.7960367
• Log P: 4.407742
• Molar Refractivity: 93.4756 cm^3
• Polarizability: 36.434555 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.81
• LOG S: -3.75
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8