(3R)-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 678104
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(22-14-19-8-4-5-9-20(19)15-25-22)28-12-10-18(11-13-28)23-21(16-26-27-23)17-6-2-1-3-7-17/h1-9,16,18,22,25H,10-15H2,(H,26,27)/t22-/m1/s1
• InChIKey: PYQXGCVFWQIUDA-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62175274
• LogD (pH = 7.4): 2.3467896
• Log P: 2.966478
• Molar Refractivity: 115.6248 cm^3
• Polarizability: 45.572674 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.86
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3