2-chloro-N-{2-[2-(pyridin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 509056
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: N1(C(=O)Cc2cnccc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C23H20ClN3O2/c24-21-6-2-1-5-20(21)23(29)26-19-8-7-17-9-11-27(15-18(17)13-19)22(28)12-16-4-3-10-25-14-16/h1-8,10,13-14H,9,11-12,15H2,(H,26,29)
• InChIKey: FMGCAOCCUAAVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[2-(pyridin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[2-(pyridin-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-chloro-N-[2-(3-pyridinylacetyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4129884
• LogD (pH = 7.4): 3.4928749
• Log P: 3.4940224
• Molar Refractivity: 115.0848 cm^3
• Polarizability: 43.19162 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -5.51
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4