{3-[(3-methoxyphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 348405
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n1c2c(ccc1CN1CC(Cc3cc(OC)ccc3)(CO)CCC1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O2/c1-28-22-8-4-6-19(14-22)15-24(18-27)12-5-13-26(17-24)16-21-11-10-20-7-2-3-9-23(20)25-21/h2-4,6-11,14,27H,5,12-13,15-18H2,1H3
• InChIKey: PUFXIWHKZCRJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol
• Synonyms: [3-(3-methoxybenzyl)-1-(2-quinolinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 45.18905 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.060432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4032352
• LogD (pH = 7.4): 3.1691928
• Log P: 3.8870392
• Molar Refractivity: 111.9454 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.44