2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase ID: 540523
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1c(=O)c(coc1CN1C(CCc2cc(O)ccc2)CCCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H25NO4/c1-24-20-14-25-18(12-19(20)23)13-21-10-3-2-6-16(21)9-8-15-5-4-7-17(22)11-15/h4-5,7,11-12,14,16,22H,2-3,6,8-10,13H2,1H3
• InChIKey: HFDXYVNOCHBFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• Synonyms: 2-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1193191
• LogD (pH = 7.4): 2.8466551
• Log P: 3.3853626
• Molar Refractivity: 99.5054 cm^3
• Polarizability: 37.680668 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -2.78
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 6