3-[3-(hydroxymethyl)quinolin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 346920
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)c(cc2c1cccc2)CO
• Canonical SMILES: OCc1cc2ccccc2nc1c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C23H26N2O2/c26-15-19-13-17-5-1-2-7-22(17)25-23(19)18-11-16(12-21(27)14-18)8-9-20-6-3-4-10-24-20/h1-2,5,7,11-14,20,24,26-27H,3-4,6,8-10,15H2
• InChIKey: LDNWUTAIXDDWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)quinolin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[3-(hydroxymethyl)quinolin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-[3-(hydroxymethyl)quinolin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0651405
• LogD (pH = 7.4): 1.646137
• Log P: 3.454123
• Molar Refractivity: 107.9565 cm^3
• Polarizability: 44.680103 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.19
• LOG S: -2.98
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5