[1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 542556
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(N1CC(CC(C)C)(CO)CCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc2c1ccnc2)CC(C)C
• InChI: InChI=1S/C20H26N2O2/c1-15(2)11-20(14-23)8-4-10-22(13-20)19(24)18-6-3-5-16-12-21-9-7-17(16)18/h3,5-7,9,12,15,23H,4,8,10-11,13-14H2,1-2H3
• InChIKey: IGRDWBRFZJESNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol
• Synonyms: [3-isobutyl-1-(isoquinolin-5-ylcarbonyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.516659
• LogD (pH = 7.4): 2.5315733
• Log P: 2.5317676
• Molar Refractivity: 95.7601 cm^3
• Polarizability: 38.095142 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.21
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4