6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol

• ChemBase ID: 684701
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-4-5-19-16(13-18)12-17(20(25)22-19)14-23-10-6-15(7-11-23)21(26)24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3,(H,22,25)
• InChIKey: UJXUQKVHZHCAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol
• IUPAC Traditional name: 6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol
• Synonyms: 6-methoxy-3-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.888004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8478216
• LogD (pH = 7.4): 0.77010244
• Log P: 2.2384698
• Molar Refractivity: 104.8181 cm^3
• Polarizability: 41.59481 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.61
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4