6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 370225
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c28-24(20-7-8-23-19(16-20)6-3-12-25-23)26-14-10-22(11-15-26)27-13-9-18-4-1-2-5-21(18)17-27/h1-8,12,16,22H,9-11,13-15,17H2
• InChIKey: XZKNNRCKJIORSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 6-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05078668
• LogD (pH = 7.4): 1.692351
• Log P: 3.2200606
• Molar Refractivity: 112.2244 cm^3
• Polarizability: 44.14777 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2