N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide

• ChemBase ID: 790578
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O3/c24-15-19-6-1-2-12-23(19)13-11-22-21(26)18-5-3-4-17(14-18)16-7-9-20(25)10-8-16/h3-5,7-10,14,19,24-25H,1-2,6,11-13,15H2,(H,22,26)
• InChIKey: LXMJSSFUYJGXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4-hydroxyphenyl)benzamide
• Synonyms: 4'-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10943396
• LogD (pH = 7.4): 1.8773657
• Log P: 2.5266364
• Molar Refractivity: 103.2738 cm^3
• Polarizability: 40.868145 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.08
• LOG S: -3.84
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6