2-[3-(piperidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 387743
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: N1(C(=O)c2cc(C3CNCCC3)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H24N2O/c24-21(23-12-10-16-5-1-2-6-20(16)15-23)18-8-3-7-17(13-18)19-9-4-11-22-14-19/h1-3,5-8,13,19,22H,4,9-12,14-15H2
• InChIKey: LHQJPLQZOFMJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-3-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[3-(piperidin-3-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(3-piperidin-3-ylbenzoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0025697337
• LogD (pH = 7.4): 0.7461109
• Log P: 3.2186184
• Molar Refractivity: 98.196 cm^3
• Polarizability: 37.494774 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.8
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2