N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 462874
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: C(=O)(N(C1CC1)Cc1cnccc1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H20N2O2/c25-21-10-6-17(7-11-21)18-4-1-5-19(13-18)22(26)24(20-8-9-20)15-16-3-2-12-23-14-16/h1-7,10-14,20,25H,8-9,15H2
• InChIKey: YWHYJMZMTIARHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-cyclopropyl-4'-hydroxy-N-(pyridin-3-ylmethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.514992
• LogD (pH = 7.4): 3.5847657
• Log P: 3.5872636
• Molar Refractivity: 101.7138 cm^3
• Polarizability: 40.070282 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -2.38
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5