2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 792236
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C(=O)(C1CN(CCC1)CCO)c1cc(OC(C)C)ccc1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)21-16-7-3-5-14(11-16)17(20)15-6-4-8-18(12-15)9-10-19/h3,5,7,11,13,15,19H,4,6,8-10,12H2,1-2H3
• InChIKey: OFKSYVSBJNLBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]ethanol
• Synonyms: [1-(2-hydroxyethyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27045685
• LogD (pH = 7.4): 1.4794297
• Log P: 2.0990362
• Molar Refractivity: 83.956 cm^3
• Polarizability: 32.72823 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: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.15
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5