2,6-dihydroxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}benzamide

• ChemBase ID: 568696
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(c2c(CNC(=O)c3c(O)cccc3O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O3/c26-18-8-3-9-19(27)20(18)22(28)24-13-16-7-4-11-23-21(16)25-12-10-15-5-1-2-6-17(15)14-25/h1-9,11,26-27H,10,12-14H2,(H,24,28)
• InChIKey: LEDLDHDBJVITNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-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}-2,6-dihydroxybenzamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,6-dihydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.043153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.050687
• LogD (pH = 7.4): 4.602258
• Log P: 4.714095
• Molar Refractivity: 109.1149 cm^3
• Polarizability: 40.35469 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.24
• LOG S: -4.98
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4