2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide

• ChemBase ID: 865197
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(c2c(CNC(=O)c3c(c(ccc3)C)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cccc(c1O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-16-6-4-10-20(21(16)27)23(28)25-14-18-9-5-12-24-22(18)26-13-11-17-7-2-3-8-19(17)15-26/h2-10,12,27H,11,13-15H2,1H3,(H,25,28)
• InChIKey: ODKLWFUXUCUHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbenzamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.567085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.21855
• LogD (pH = 7.4): 4.830847
• Log P: 4.881082
• Molar Refractivity: 112.1752 cm^3
• Polarizability: 41.513874 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -5.05
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4