2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 828903
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25NO3/c1-14(2)13-22-17-8-5-6-15(12-17)18(21)19-10-4-3-7-16(19)9-11-20/h5-6,8,12,16,20H,1,3-4,7,9-11,13H2,2H3
• InChIKey: WYBJYMYDJQMZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3681688
• LogD (pH = 7.4): 2.368169
• Log P: 2.368169
• Molar Refractivity: 87.8076 cm^3
• Polarizability: 33.73995 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.91
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6