N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase ID: 703913
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(NC1(CO)CCCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H21NO3/c21-13-19(10-1-2-11-19)20-18(23)16-5-3-4-15(12-16)14-6-8-17(22)9-7-14/h3-9,12,21-22H,1-2,10-11,13H2,(H,20,23)
• InChIKey: XFRDIDOGPVQPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide
• Synonyms: 4'-hydroxy-N-[1-(hydroxymethyl)cyclopentyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86187
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9795718
• LogD (pH = 7.4): 2.978103
• Log P: 2.979591
• Molar Refractivity: 89.7453 cm^3
• Polarizability: 35.654617 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.05
• LOG S: -3.5
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4