(4-{[1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 680091
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H22N2O2/c25-15-17-5-3-16(4-6-17)12-18-9-11-24(14-18)22(26)20-7-8-21-19(13-20)2-1-10-23-21/h1-8,10,13,18,25H,9,11-12,14-15H2
• InChIKey: XVPKYSCFOUJIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: (4-{[1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9974139
• LogD (pH = 7.4): 3.0105162
• Log P: 3.0106862
• Molar Refractivity: 102.3756 cm^3
• Polarizability: 40.332832 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: 1.64
• LOG S: -3.13
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4