1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase ID: 340059
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N1(CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc2c(c1)cccn2)C)O
• InChI: InChI=1S/C26H33N3O3/c1-28(17-21-7-8-26-22(14-21)5-3-11-27-26)16-20-4-2-6-25(15-20)32-19-24(31)18-29-12-9-23(30)10-13-29/h2-8,11,14-15,23-24,30-31H,9-10,12-13,16-19H2,1H3
• InChIKey: IHZYGRSGGHYGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• Synonyms: 1-[2-hydroxy-3-(3-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2774608
• LogD (pH = 7.4): 0.25134078
• Log P: 2.3454683
• Molar Refractivity: 127.3037 cm^3
• Polarizability: 51.060127 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -2.77
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 9