{3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 495013
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: c1(c2ncccc2ccc1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H28N2O2/c1-28-22-10-2-6-19(14-22)15-24(18-27)11-5-13-26(17-24)16-21-8-3-7-20-9-4-12-25-23(20)21/h2-4,6-10,12,14,27H,5,11,13,15-18H2,1H3
• InChIKey: HQPPZOMFKHJDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-(quinolin-8-ylmethyl)piperidin-3-yl}methanol
• Synonyms: [3-(3-methoxybenzyl)-1-(8-quinolinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5118999
• LogD (pH = 7.4): 1.9950534
• Log P: 3.8055673
• Molar Refractivity: 112.4676 cm^3
• Polarizability: 45.188953 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.37
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5