N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide

• ChemBase ID: 782950
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(c2c(C(=O)NCC)cccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: CCNC(=O)c1ccccc1c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-23-22(26)21-9-4-3-8-20(21)17-13-16(14-19(25)15-17)10-11-18-7-5-6-12-24-18/h3-4,8-9,13-15,18,24-25H,2,5-7,10-12H2,1H3,(H,23,26)
• InChIKey: YXQZKQJYMWQJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide
• IUPAC Traditional name: N-ethyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzamide
• Synonyms: N-ethyl-3'-hydroxy-5'-(2-piperidin-2-ylethyl)biphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.72218823
• LogD (pH = 7.4): 1.273305
• Log P: 3.1787548
• Molar Refractivity: 106.315 cm^3
• Polarizability: 42.049995 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.33
• LOG S: -4.03
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6