1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethan-1-one

• ChemBase ID: 668574
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1O)C(=O)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C21H25NO3/c1-14(23)20-13-16(6-8-21(20)25)17-10-15(11-19(24)12-17)5-7-18-4-2-3-9-22-18/h6,8,10-13,18,22,24-25H,2-5,7,9H2,1H3
• InChIKey: ZDYCTOQJHGKISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethanone
• Synonyms: 1-[3',4-dihydroxy-5'-(2-piperidin-2-ylethyl)biphenyl-3-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2159922
• LogD (pH = 7.4): 2.0564241
• Log P: 3.180079
• Molar Refractivity: 99.975 cm^3
• Polarizability: 39.854965 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.16
• LOG S: -3.64
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5