N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase ID: 792979
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)C2=CCCCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)C1=CCCCC1
• InChI: InChI=1S/C22H23N3O2/c26-21(17-8-11-23-12-9-17)24-20-7-6-16-10-13-25(15-19(16)14-20)22(27)18-4-2-1-3-5-18/h4,6-9,11-12,14H,1-3,5,10,13,15H2,(H,24,26)
• InChIKey: YSKMFRFQNOAILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.019289
• LogD (pH = 7.4): 3.019524
• Log P: 3.0195277
• Molar Refractivity: 107.6362 cm^3
• Polarizability: 39.956844 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -5.41
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3