5-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 517187
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: C(=O)(N1CC(N2Cc3c(CC2)cccc3)CCC1)c1c2c(nccc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1cccn2)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c28-24(22-9-3-11-23-21(22)10-4-13-25-23)27-14-5-8-20(17-27)26-15-12-18-6-1-2-7-19(18)16-26/h1-4,6-7,9-11,13,20H,5,8,12,14-17H2
• InChIKey: STGZZULSNOACIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 5-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9164346
• LogD (pH = 7.4): 2.6859279
• Log P: 3.6774635
• Molar Refractivity: 112.0036 cm^3
• Polarizability: 44.15137 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: 2.59
• LOG S: -4.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2