(4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 696954
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c25-15-17-7-5-16(6-8-17)13-18-10-12-24(14-18)22(26)21-20-4-2-1-3-19(20)9-11-23-21/h1-9,11,18,25H,10,12-15H2
• InChIKey: XHXJLFCKCCVRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: (4-{[1-(isoquinolin-1-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0106473
• LogD (pH = 7.4): 3.0106854
• Log P: 3.0106862
• Molar Refractivity: 102.3756 cm^3
• Polarizability: 40.33695 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: 2.07
• LOG S: -3.49
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4