6-methyl-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 790887
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(c2cnccc2)CCC1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-14-6-7-18-17(10-14)20(24)11-16(22-18)13-23-9-3-5-19(23)15-4-2-8-21-12-15/h2,4,6-8,10-12,19H,3,5,9,13H2,1H3,(H,22,24)
• InChIKey: JNSPDTSONQHKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2497835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7238076
• LogD (pH = 7.4): 3.152259
• Log P: 3.3359904
• Molar Refractivity: 94.6888 cm^3
• Polarizability: 38.058495 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -1.63
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3