5-[2-(2-phenylethyl)piperidine-1-carbonyl]isoquinoline

• ChemBase ID: 705960
• Molecular Formular: C23H24N2O
• Molecular Mass: 344.44946
• Monoisotopic Mass: 344.1888634
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C23H24N2O/c26-23(22-11-6-9-19-17-24-15-14-21(19)22)25-16-5-4-10-20(25)13-12-18-7-2-1-3-8-18/h1-3,6-9,11,14-15,17,20H,4-5,10,12-13,16H2
• InChIKey: WBBOBSIZGVGIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-phenylethyl)piperidine-1-carbonyl]isoquinoline
• IUPAC Traditional name: 5-[2-(2-phenylethyl)piperidine-1-carbonyl]isoquinoline
• Synonyms: 5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3957977
• LogD (pH = 7.4): 4.410685
• Log P: 4.4108787
• Molar Refractivity: 105.0039 cm^3
• Polarizability: 41.605724 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.86
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4